(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid

C21H20ClNO4S — CID 7298219

IUPAC(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C21H20ClNO4S/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(24)25)23-21(26)20-19(22)15-5-3-4-6-17(15)28-20/h3-10,16H,2,11-12H2,1H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyRNRQDNIUQFKRIJ-MRXNPFEDSA-N
MW417.91 g/mol
LogP5.29
Rot. Bonds8

About (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid

(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid (PubChem CID 7298219) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid
PubChem CID7298219
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C21H20ClNO4S/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(24)25)23-21(26)20-19(22)15-5-3-4-6-17(15)28-20/h3-10,16H,2,11-12H2,1H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyRNRQDNIUQFKRIJ-MRXNPFEDSA-N
XLogP5.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.91
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298220
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 92772785
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 4182201
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate
CID 95781043
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-(2,5-diethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 34739145

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid (CID 7298219) is (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is RNRQDNIUQFKRIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(24)25)23-21(26)20-19(22)15-5-3-4-6-17(15)28-20/h3-10,16H,2,11-12H2,1H3,(H,23,26)(H,24,25)/t16-/m1/s1.
What are the key properties of (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid?
(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 417.91 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 7298219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).