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CAS 2636079-27-9

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Also known as: 2636079-27-9, Xq9crc95yn, Ethyl 2-[[(2,6-difluorophenyl)methyl][(1-methylethoxy)carbonyl]amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-thiophenecarboxylate

Molecular Formula

C₂₇H₂₉F₂N₃O₆S

Molecular Weight

561.6 g/mol

InChI Key

MTWYIVDCERXKLI-UHFFFAOYSA-N

FDA UNII

XQ9CRC95YN

1 2D Structure

CAS 2636079-27-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate

2.1.2 InChI

InChI=1S/C27H29F2N3O6S/c1-6-37-26(33)23-20(14-30(4)5)24(17-10-12-18(13-11-17)32(35)36)39-25(23)31(27(34)38-16(2)3)15-19-21(28)8-7-9-22(19)29/h7-13,16H,6,14-15H2,1-5H3

2.1.3 InChI Key

MTWYIVDCERXKLI-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

XQ9CRC95YN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2636079-27-9

2. Xq9crc95yn

3. Ethyl 2-[[(2,6-difluorophenyl)methyl][(1-methylethoxy)carbonyl]amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-thiophenecarboxylate

2.4 Create Date

2024-02-26

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₉F₂N₃O₆S
Molecular Weight	561.6 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	133
Heavy Atom Count	39
Formal Charge	0
Complexity	829
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1