4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid

C27H28FNO3S — CID 138670944

IUPAC4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCCC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H28FNO3S/c1-17(19-10-12-20(13-11-19)27(31)32)29-26(30)25-22-5-3-2-4-6-23(22)33-24(25)16-9-18-7-14-21(28)15-8-18/h7-8,10-15,17H,2-6,9,16H2,1H3,(H,29,30)(H,31,32)/t17-/m0/s1
InChIKeyZEZNSIGNAJKNCU-KRWDZBQOSA-N
MW465.59 g/mol
LogP6.13
Rot. Bonds7

About 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138670944) has the molecular formula C27H28FNO3S and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138670944
Molecular FormulaC27H28FNO3S
Molecular Weight465.59 g/mol
Exact Mass465.18
IUPAC Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCCC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H28FNO3S/c1-17(19-10-12-20(13-11-19)27(31)32)29-26(30)25-22-5-3-2-4-6-23(22)33-24(25)16-9-18-7-14-21(28)15-8-18/h7-8,10-15,17H,2-6,9,16H2,1H3,(H,29,30)(H,31,32)/t17-/m0/s1
InChIKeyZEZNSIGNAJKNCU-KRWDZBQOSA-N
XLogP6.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid (CID 138670944) is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCCCC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is ZEZNSIGNAJKNCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28FNO3S/c1-17(19-10-12-20(13-11-19)27(31)32)29-26(30)25-22-5-3-2-4-6-23(22)33-24(25)16-9-18-7-14-21(28)15-8-18/h7-8,10-15,17H,2-6,9,16H2,1H3,(H,29,30)(H,31,32)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 465.59 g/mol, XLogP of 6.13, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138670944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).