4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid

C34H26N2O3S — CID 176773266

IUPAC4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccccc2)cc2scc(Cc3ccc4cccnc4c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C34H26N2O3S/c1-21(23-11-13-26(14-12-23)34(38)39)36-33(37)29-18-27(24-6-3-2-4-7-24)19-31-32(29)28(20-40-31)16-22-9-10-25-8-5-15-35-30(25)17-22/h2-15,17-21H,16H2,1H3,(H,36,37)(H,38,39)/t21-/m0/s1
InChIKeyHWQABZBGRRZBEU-NRFANRHFSA-N
MW542.66 g/mol
LogP7.90
Rot. Bonds7

About 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176773266) has the molecular formula C34H26N2O3S and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID176773266
Molecular FormulaC34H26N2O3S
Molecular Weight542.66 g/mol
Exact Mass542.17
IUPAC Name4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccccc2)cc2scc(Cc3ccc4cccnc4c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C34H26N2O3S/c1-21(23-11-13-26(14-12-23)34(38)39)36-33(37)29-18-27(24-6-3-2-4-7-24)19-31-32(29)28(20-40-31)16-22-9-10-25-8-5-15-35-30(25)17-22/h2-15,17-21H,16H2,1H3,(H,36,37)(H,38,39)/t21-/m0/s1
InChIKeyHWQABZBGRRZBEU-NRFANRHFSA-N
XLogP7.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

Zosurabalpin
CID 148636827
5-Thiophen-3-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252996
5-(4-Methylthiophen-3-yl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25254090
5-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]benzothiophene-2-carboxylic acid
CID 54580741
5-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]-3-methyl-benzothiophene-2-carboxylic acid
CID 54587619
2-[[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 177663088
N-[2-[[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl]phenyl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 177663659
N-[3-[[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl]phenyl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 177665756
2-[4-[[5-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-2-yl]methylamino]-2,5-dimethylphenyl]acetic acid
CID 25224644
2-[4-[[4-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid
CID 25225378
2-[4-[[4-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-2-yl]methylamino]-2,5-dimethylphenyl]acetic acid
CID 25225591
2-[4-[[2-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid
CID 25227245

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid (CID 176773266) is 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cc2scc(Cc3ccc4cccnc4c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is HWQABZBGRRZBEU-NRFANRHFSA-N. The full InChI is InChI=1S/C34H26N2O3S/c1-21(23-11-13-26(14-12-23)34(38)39)36-33(37)29-18-27(24-6-3-2-4-7-24)19-31-32(29)28(20-40-31)16-22-9-10-25-8-5-15-35-30(25)17-22/h2-15,17-21H,16H2,1H3,(H,36,37)(H,38,39)/t21-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 542.66 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1-benzothiophene-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176773266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).