4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid

C26H26FNO3S — CID 138671622

IUPAC4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H26FNO3S/c1-16(18-9-11-19(12-10-18)26(30)31)28-25(29)24-21-4-2-3-5-22(21)32-23(24)15-8-17-6-13-20(27)14-7-17/h6-7,9-14,16H,2-5,8,15H2,1H3,(H,28,29)(H,30,31)/t16-/m0/s1
InChIKeyRQVAVUQBBODXPI-INIZCTEOSA-N
MW451.56 g/mol
LogP5.74
Rot. Bonds7

About 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138671622) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138671622
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H26FNO3S/c1-16(18-9-11-19(12-10-18)26(30)31)28-25(29)24-21-4-2-3-5-22(21)32-23(24)15-8-17-6-13-20(27)14-7-17/h6-7,9-14,16H,2-5,8,15H2,1H3,(H,28,29)(H,30,31)/t16-/m0/s1
InChIKeyRQVAVUQBBODXPI-INIZCTEOSA-N
XLogP5.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

MK-2894
CID 24952929
CID 138670561
CID 138670561
4-[(1R)-1-({[2,5-Dichloro-4-(3-chlorobenzyl)-3-thienyl]carbonyl}amino)ethyl]benzoic acid
CID 24953283
4-{1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]-3-thienyl}-carbonyl)amino]cyclopropyl}benzoic Acid
CID 24953624
4-[(1S)-1-[[2-[(4-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 156073557
(R)-3-(4-(4''-acetylbiphenyl-4-yl)-5-fluorothiophene-2-carboxamido)-3-phenylpropanoic acid
CID 11213937
4-((4-(4''-Acetylbiphenyl-4-yl)-5-fluorothiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 11352067
4-[(1S)-1-({[4-(3-Chlorobenzyl)-3-thienyl]carbonyl}amino)ethyl]-benzoic Acid
CID 24952577
4-[(1S)-1-({[2,5-Dichloro-4-(3-chlorobenzyl)-3-thienyl]carbonyl}-amino)ethyl]benzoic Acid
CID 24952580
4-{(1S)-1-[({2,5-dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic acid
CID 24952927
4-[(1S)-1-({[4-(3-Chlorobenzyl)-2,5-dimethyl-3-thienyl]carbonyl}-amino)ethyl]benzoic Acid
CID 24953286
4-{(1S)-1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic Acid
CID 24953625

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid (CID 138671622) is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RQVAVUQBBODXPI-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26FNO3S/c1-16(18-9-11-19(12-10-18)26(30)31)28-25(29)24-21-4-2-3-5-22(21)32-23(24)15-8-17-6-13-20(27)14-7-17/h6-7,9-14,16H,2-5,8,15H2,1H3,(H,28,29)(H,30,31)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 451.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138671622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).