2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid

C31H23ClFNO4S — CID 59335643

IUPAC2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C31H23ClFNO4S/c32-24-8-5-21(6-9-24)22-7-14-28-23(16-22)17-29(39-28)30(35)34-27(31(36)37)15-19-3-12-26(13-4-19)38-18-20-1-10-25(33)11-2-20/h1-14,16-17,27H,15,18H2,(H,34,35)(H,36,37)
InChIKeyYXFZZYOJUFDAKE-UHFFFAOYSA-N
MW560.05 g/mol
LogP7.37
Rot. Bonds9

About 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid

2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 59335643) has the molecular formula C31H23ClFNO4S and a molecular weight of 560.05 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
PubChem CID59335643
Molecular FormulaC31H23ClFNO4S
Molecular Weight560.05 g/mol
Exact Mass559.10
IUPAC Name2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C31H23ClFNO4S/c32-24-8-5-21(6-9-24)22-7-14-28-23(16-22)17-29(39-28)30(35)34-27(31(36)37)15-19-3-12-26(13-4-19)38-18-20-1-10-25(33)11-2-20/h1-14,16-17,27H,15,18H2,(H,34,35)(H,36,37)
InChIKeyYXFZZYOJUFDAKE-UHFFFAOYSA-N
XLogP7.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid (CID 59335643) is 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid is O=C(NC(Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is YXFZZYOJUFDAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFNO4S/c32-24-8-5-21(6-9-24)22-7-14-28-23(16-22)17-29(39-28)30(35)34-27(31(36)37)15-19-3-12-26(13-4-19)38-18-20-1-10-25(33)11-2-20/h1-14,16-17,27H,15,18H2,(H,34,35)(H,36,37).
What are the key properties of 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?
2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 560.05 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59335643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).