6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid

C20H16FNO3S — CID 68695971

IUPAC6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)C(=O)N[C@H]3CCc4ccccc43)cc2s1
InChIInChI=1S/C20H16FNO3S/c21-18(13-6-5-12-9-17(20(24)25)26-16(12)10-13)19(23)22-15-8-7-11-3-1-2-4-14(11)15/h1-6,9-10,15,18H,7-8H2,(H,22,23)(H,24,25)/t15-,18?/m0/s1
InChIKeyWMIDRAROEJAETE-BUSXIPJBSA-N
MW369.42 g/mol
LogP4.41
Rot. Bonds4

About 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid

6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 68695971) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID68695971
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)C(=O)N[C@H]3CCc4ccccc43)cc2s1
InChIInChI=1S/C20H16FNO3S/c21-18(13-6-5-12-9-17(20(24)25)26-16(12)10-13)19(23)22-15-8-7-11-3-1-2-4-14(11)15/h1-6,9-10,15,18H,7-8H2,(H,22,23)(H,24,25)/t15-,18?/m0/s1
InChIKeyWMIDRAROEJAETE-BUSXIPJBSA-N
XLogP4.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

4-{(1S)-1-[({2,5-dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic acid
CID 24952927
4-{(1S)-1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic Acid
CID 24953625
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138670958
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138671622
4-[[(4-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
CID 134130548
4-[(1S)-1-[[6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 168269127
4-[[[4-(2-Ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
CID 134131043
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]o-(trifluoromethyl)benzamide
CID 99980061
4-[[[7-(2-Ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
CID 134131495
5-[2-[[3-(3-Fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylic acid
CID 53328596
3-(1-Benzoylpiperidin-4-yl)-6-fluorobenzo[b]thiophene-2-carboxylic acid
CID 53628961
4-[1-[[2,5-Dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 56671362

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid (CID 68695971) is 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(C(F)C(=O)N[C@H]3CCc4ccccc43)cc2s1.
What is the InChIKey of 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is WMIDRAROEJAETE-BUSXIPJBSA-N. The full InChI is InChI=1S/C20H16FNO3S/c21-18(13-6-5-12-9-17(20(24)25)26-16(12)10-13)19(23)22-15-8-7-11-3-1-2-4-14(11)15/h1-6,9-10,15,18H,7-8H2,(H,22,23)(H,24,25)/t15-,18?/m0/s1.
What are the key properties of 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68695971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).