4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid

C12H9F2NO3S2 — CID 135283853

IUPAC4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid
SMILESCc1sc(S(=O)O)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H9F2NO3S2/c1-6-8(5-11(19-6)20(17)18)12(16)15-7-2-3-9(13)10(14)4-7/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyMDQMDJNCQMEPHY-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.17
Rot. Bonds3

About 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid

4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid (PubChem CID 135283853) has the molecular formula C12H9F2NO3S2 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid
PubChem CID135283853
Molecular FormulaC12H9F2NO3S2
Molecular Weight317.34 g/mol
Exact Mass317.00
IUPAC Name4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid
SMILESCc1sc(S(=O)O)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H9F2NO3S2/c1-6-8(5-11(19-6)20(17)18)12(16)15-7-2-3-9(13)10(14)4-7/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyMDQMDJNCQMEPHY-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-phosphanylphenyl)-2,5-dimethylthiophene-3-carboxamide
CID 135292739
5-bromo-N-(3,4-difluorophenyl)-4-methylthiophene-2-carboxamide
CID 79934147
5-acetyl-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 118684023
N-(3,4-difluorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 9165720
N-(3,4-difluorophenyl)-2,3-difluorobenzamide
CID 62648495
N-(3,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 60757426
N-(3,4-difluorophenyl)-2-methoxy-5-methylbenzamide
CID 9210303
N-(3-fluorophenyl)-2,5-dimethylthiophene-3-carboxamide
CID 18196520
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
N-(3,4-difluorophenyl)-5-fluoro-4-oxo-2,3-dihydrothiochromene-8-carboxamide
CID 134348591
3-amino-5-bromo-N-(3,4-difluorophenyl)-2-methylbenzamide
CID 107872055
5-[(2,5-dimethylthiophene-3-carbonyl)amino]-2-methylbenzoic acid
CID 63654176

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid?
The IUPAC name of 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid (CID 135283853) is 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid.
What is the SMILES notation for 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid?
The canonical SMILES for 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid is Cc1sc(S(=O)O)cc1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid?
The InChIKey is MDQMDJNCQMEPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3S2/c1-6-8(5-11(19-6)20(17)18)12(16)15-7-2-3-9(13)10(14)4-7/h2-5H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid?
4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid has a molecular weight of 317.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)carbamoyl]-5-methylthiophene-2-sulfinic acid is sourced from PubChem (CID 135283853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).