3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid

C17H15NO3S — CID 125148562

IUPAC3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)[C@@H]2CSc3ccccc32)c1
InChIInChI=1S/C17H15NO3S/c19-16(14-10-22-15-7-2-1-6-13(14)15)18-9-11-4-3-5-12(8-11)17(20)21/h1-8,14H,9-10H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyLDCDHCFTQBDCES-CQSZACIVSA-N
MW313.38 g/mol
LogP2.89
Rot. Bonds4

About 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid

3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 125148562) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid
PubChem CID125148562
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)[C@@H]2CSc3ccccc32)c1
InChIInChI=1S/C17H15NO3S/c19-16(14-10-22-15-7-2-1-6-13(14)15)18-9-11-4-3-5-12(8-11)17(20)21/h1-8,14H,9-10H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyLDCDHCFTQBDCES-CQSZACIVSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993513
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
CID 129435040
3-[(piperidine-2-carbonylamino)methyl]benzoic acid
CID 61161692
6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
CID 79212244

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid (CID 125148562) is 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)[C@@H]2CSc3ccccc32)c1.
What is the InChIKey of 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LDCDHCFTQBDCES-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-16(14-10-22-15-7-2-1-6-13(14)15)18-9-11-4-3-5-12(8-11)17(20)21/h1-8,14H,9-10H2,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid?
3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125148562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).