3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid

C16H13N3O4S3 — CID 66799915

IUPAC3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid
SMILESCSc1nccc(-c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)s2)n1
InChIInChI=1S/C16H13N3O4S3/c1-24-16-17-8-7-12(18-16)13-5-6-14(25-13)26(22,23)19-11-4-2-3-10(9-11)15(20)21/h2-9,19H,1H3,(H,20,21)
InChIKeyFJHVGXBDYVLLKH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.43
Rot. Bonds6

About 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid

3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid (PubChem CID 66799915) has the molecular formula C16H13N3O4S3 and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid
PubChem CID66799915
Molecular FormulaC16H13N3O4S3
Molecular Weight407.50 g/mol
Exact Mass407.01
IUPAC Name3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid
SMILESCSc1nccc(-c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)s2)n1
InChIInChI=1S/C16H13N3O4S3/c1-24-16-17-8-7-12(18-16)13-5-6-14(25-13)26(22,23)19-11-4-2-3-10(9-11)15(20)21/h2-9,19H,1H3,(H,20,21)
InChIKeyFJHVGXBDYVLLKH-UHFFFAOYSA-N
XLogP3.43
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87547245
3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 103798260
3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoic acid
CID 106265350
N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
CID 2820471
N-(3-acetylphenyl)-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20923047
3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
CID 56942170
5-[(3-carbamoylphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 43241380
(2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide
CID 87660540
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
CID 10696272
N-phenyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonamide
CID 53083788
5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 166239536
3-[(2-phenylphenyl)sulfonylamino]benzoic acid
CID 52565138

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid (CID 66799915) is 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid is CSc1nccc(-c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)s2)n1.
What is the InChIKey of 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid?
The InChIKey is FJHVGXBDYVLLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S3/c1-24-16-17-8-7-12(18-16)13-5-6-14(25-13)26(22,23)19-11-4-2-3-10(9-11)15(20)21/h2-9,19H,1H3,(H,20,21).
What are the key properties of 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid?
3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid has a molecular weight of 407.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 66799915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).