1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-1-amino-1-oxopropan-2-yl] 5-(4-chlorophenyl)thiophene-2-carboxylate

2.1.2 InChI

InChI=1S/C14H12ClNO3S/c1-8(13(16)17)19-14(18)12-7-6-11(20-12)9-2-4-10(15)5-3-9/h2-8H,1H3,(H2,16,17)/t8-/m1/s1

2.1.3 InChI Key

FBVCCKYVOFBYSW-MRVPVSSYSA-N

2.1.4 Canonical SMILES

CC(C(=O)N)OC(=O)C1=CC=C(S1)C2=CC=C(C=C2)Cl

2.1.5 Isomeric SMILES

C[C@H](C(=O)N)OC(=O)C1=CC=C(S1)C2=CC=C(C=C2)Cl

2.2 Create Date

2006-07-30

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂ClNO₃S
Molecular Weight	309.8 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	309.0226421 g/mol
Monoisotopic Mass	309.0226421 g/mol
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	371
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AC1OUEB9