4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid

C15H11ClFNO4S — CID 141056991

IUPAC4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(F)cc1)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H11ClFNO4S/c16-12-6-5-11(23-12)14(21)10(7-13(19)20)18-15(22)8-1-3-9(17)4-2-8/h1-6,10H,7H2,(H,18,22)(H,19,20)
InChIKeyYZAVBBKXTSQKCE-UHFFFAOYSA-N
MW355.77 g/mol
LogP3.00
Rot. Bonds6

About 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid

4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 141056991) has the molecular formula C15H11ClFNO4S and a molecular weight of 355.77 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid
PubChem CID141056991
Molecular FormulaC15H11ClFNO4S
Molecular Weight355.77 g/mol
Exact Mass355.01
IUPAC Name4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(F)cc1)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H11ClFNO4S/c16-12-6-5-11(23-12)14(21)10(7-13(19)20)18-15(22)8-1-3-9(17)4-2-8/h1-6,10H,7H2,(H,18,22)(H,19,20)
InChIKeyYZAVBBKXTSQKCE-UHFFFAOYSA-N
XLogP3.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid (CID 141056991) is 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid is O=C(O)CC(NC(=O)c1ccc(F)cc1)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is YZAVBBKXTSQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO4S/c16-12-6-5-11(23-12)14(21)10(7-13(19)20)18-15(22)8-1-3-9(17)4-2-8/h1-6,10H,7H2,(H,18,22)(H,19,20).
What are the key properties of 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid?
4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 355.77 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 141056991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).