4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid

C25H24FNO3S — CID 138670958

IUPAC4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24FNO3S/c1-15(17-8-10-18(11-9-17)25(29)30)27-24(28)23-20-3-2-4-21(20)31-22(23)14-7-16-5-12-19(26)13-6-16/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyUFWXTNXFYIFXLF-HNNXBMFYSA-N
MW437.54 g/mol
LogP5.35
Rot. Bonds7

About 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138670958) has the molecular formula C25H24FNO3S and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138670958
Molecular FormulaC25H24FNO3S
Molecular Weight437.54 g/mol
Exact Mass437.15
IUPAC Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24FNO3S/c1-15(17-8-10-18(11-9-17)25(29)30)27-24(28)23-20-3-2-4-21(20)31-22(23)14-7-16-5-12-19(26)13-6-16/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyUFWXTNXFYIFXLF-HNNXBMFYSA-N
XLogP5.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid (CID 138670958) is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is UFWXTNXFYIFXLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24FNO3S/c1-15(17-8-10-18(11-9-17)25(29)30)27-24(28)23-20-3-2-4-21(20)31-22(23)14-7-16-5-12-19(26)13-6-16/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 437.54 g/mol, XLogP of 5.35, 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-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138670958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).