(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate

C21H19ClNO4S- — CID 7298220

IUPAC(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate
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)/p-1/t16-/m0/s1
InChIKeyRNRQDNIUQFKRIJ-INIZCTEOSA-M
MW416.91 g/mol
LogP3.95
Rot. Bonds8

About (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate

(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate (PubChem CID 7298220) has the molecular formula C21H19ClNO4S- and a molecular weight of 416.91 g/mol. Its IUPAC name is (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate
PubChem CID7298220
Molecular FormulaC21H19ClNO4S-
Molecular Weight416.91 g/mol
Exact Mass416.07
IUPAC Name(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate
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)/p-1/t16-/m0/s1
InChIKeyRNRQDNIUQFKRIJ-INIZCTEOSA-M
XLogP3.95
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7298219
3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 4182215
(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7300624
(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 92772785
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
O-propyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 2227579

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate?
The IUPAC name of (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate (CID 7298220) is (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate.
What is the SMILES notation for (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate?
The canonical SMILES for (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate is CCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate?
The InChIKey is RNRQDNIUQFKRIJ-INIZCTEOSA-M. 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)/p-1/t16-/m0/s1.
What are the key properties of (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate?
(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate has a molecular weight of 416.91 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate is sourced from PubChem (CID 7298220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).