3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid

C14H13NO5S2 — CID 16770376

IUPAC3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)sc1C(=O)O
InChIInChI=1S/C14H13NO5S2/c1-8-6-11(21-12(8)14(17)18)15-13(16)9-4-3-5-10(7-9)22(2,19)20/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyCFNHFXFWEJBTNC-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.41
Rot. Bonds4

About 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid

3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 16770376) has the molecular formula C14H13NO5S2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID16770376
Molecular FormulaC14H13NO5S2
Molecular Weight339.39 g/mol
Exact Mass339.02
IUPAC Name3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)sc1C(=O)O
InChIInChI=1S/C14H13NO5S2/c1-8-6-11(21-12(8)14(17)18)15-13(16)9-4-3-5-10(7-9)22(2,19)20/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyCFNHFXFWEJBTNC-UHFFFAOYSA-N
XLogP2.41
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[(4-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
CID 16771048
5-[(3-hydroxybenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16778237
3-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]thiophene-2-carboxylic acid
CID 17463691
5-[[3-(methoxymethyl)benzoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43171275
5-[(3-hydroxy-4-methylbenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 16771317
3-methyl-5-(thiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 16771575
5-[(2,6-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 28550112
5-(furan-3-carbonylamino)-3-methylthiophene-2-carboxylic acid
CID 16773361
5-[[4-(methoxymethyl)benzoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356648
3-methyl-5-[(3,4,5-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 63183797
N-(3-hydroxy-2-methylphenyl)-3-methylsulfonylbenzamide
CID 64792707
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid (CID 16770376) is 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid is Cc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is CFNHFXFWEJBTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S2/c1-8-6-11(21-12(8)14(17)18)15-13(16)9-4-3-5-10(7-9)22(2,19)20/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid?
3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 16770376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).