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

C18H13ClFNO3S — CID 3613213

IUPAC3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H13ClFNO3S/c19-16-12-3-1-2-4-14(12)25-17(16)18(24)21-13(9-15(22)23)10-5-7-11(20)8-6-10/h1-8,13H,9H2,(H,21,24)(H,22,23)
InChIKeyMJEFZJLSMDPVDN-UHFFFAOYSA-N
MW377.82 g/mol
LogP4.64
Rot. Bonds5

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

3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 3613213) has the molecular formula C18H13ClFNO3S and a molecular weight of 377.82 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID3613213
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.82 g/mol
Exact Mass377.03
IUPAC Name3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H13ClFNO3S/c19-16-12-3-1-2-4-14(12)25-17(16)18(24)21-13(9-15(22)23)10-5-7-11(20)8-6-10/h1-8,13H,9H2,(H,21,24)(H,22,23)
InChIKeyMJEFZJLSMDPVDN-UHFFFAOYSA-N
XLogP4.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
3-chloro-N-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 2329285
CU CPT 4a
CID 53242268
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9111151
2-Amino-3-[(4-chloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 44234180
(R)-2-(benzo[b]thiophene-2-carboxamido)-5-phenylpent-4-enoic acid
CID 46884264
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010852
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010864
2-((3-Chloro-1-benzothiophen-2-yl)formamido)acetic acid
CID 694661
Methyl 2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoate
CID 16284392
N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 24819868
3-chloro-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 24981492

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 3613213) is 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is MJEFZJLSMDPVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3S/c19-16-12-3-1-2-4-14(12)25-17(16)18(24)21-13(9-15(22)23)10-5-7-11(20)8-6-10/h1-8,13H,9H2,(H,21,24)(H,22,23).
What are the key properties of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 377.82 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 3613213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).