4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid

C12H8ClF2NO2S — CID 79841062

IUPAC4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Cl)s2)c(F)c1F
InChIInChI=1S/C12H8ClF2NO2S/c13-9-4-1-6(19-9)5-16-8-3-2-7(12(17)18)10(14)11(8)15/h1-4,16H,5H2,(H,17,18)
InChIKeyAPNUALQCHRDYBK-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.99
Rot. Bonds4

About 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid

4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid (PubChem CID 79841062) has the molecular formula C12H8ClF2NO2S and a molecular weight of 303.72 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
PubChem CID79841062
Molecular FormulaC12H8ClF2NO2S
Molecular Weight303.72 g/mol
Exact Mass302.99
IUPAC Name4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Cl)s2)c(F)c1F
InChIInChI=1S/C12H8ClF2NO2S/c13-9-4-1-6(19-9)5-16-8-3-2-7(12(17)18)10(14)11(8)15/h1-4,16H,5H2,(H,17,18)
InChIKeyAPNUALQCHRDYBK-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid (CID 79841062) is 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid is O=C(O)c1ccc(NCc2ccc(Cl)s2)c(F)c1F.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The InChIKey is APNUALQCHRDYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO2S/c13-9-4-1-6(19-9)5-16-8-3-2-7(12(17)18)10(14)11(8)15/h1-4,16H,5H2,(H,17,18).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid has a molecular weight of 303.72 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79841062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).