2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid

C27H20Cl2FNO3S — CID 22490098

IUPAC2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1sccc1-c1cccc(F)c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl2FNO3S/c28-19-9-10-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-25-21(11-12-35-25)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16H2,(H,33,34)
InChIKeyLWUXVACRTVGSSZ-UHFFFAOYSA-N
MW528.43 g/mol
LogP7.20
Rot. Bonds8

About 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid

2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid (PubChem CID 22490098) has the molecular formula C27H20Cl2FNO3S and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid
PubChem CID22490098
Molecular FormulaC27H20Cl2FNO3S
Molecular Weight528.43 g/mol
Exact Mass527.05
IUPAC Name2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1sccc1-c1cccc(F)c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl2FNO3S/c28-19-9-10-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-25-21(11-12-35-25)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16H2,(H,33,34)
InChIKeyLWUXVACRTVGSSZ-UHFFFAOYSA-N
XLogP7.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid (CID 22490098) is 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N(Cc1sccc1-c1cccc(F)c1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid?
The InChIKey is LWUXVACRTVGSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FNO3S/c28-19-9-10-22(23(29)15-19)26(32)31(24(27(33)34)13-17-5-2-1-3-6-17)16-25-21(11-12-35-25)18-7-4-8-20(30)14-18/h1-12,14-15,24H,13,16H2,(H,33,34).
What are the key properties of 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid?
2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 528.43 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorobenzoyl)-[[3-(3-fluorophenyl)thiophen-2-yl]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22490098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).