2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid

C15H15NO3S — CID 60953427

IUPAC2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid
SMILESCc1ccsc1CN(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H15NO3S/c1-10-7-8-20-13(10)9-16(2)14(17)11-5-3-4-6-12(11)15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeySMJBRSUOSOVABQ-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.03
Rot. Bonds4

About 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid

2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid (PubChem CID 60953427) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid
PubChem CID60953427
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid
SMILESCc1ccsc1CN(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H15NO3S/c1-10-7-8-20-13(10)9-16(2)14(17)11-5-3-4-6-12(11)15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeySMJBRSUOSOVABQ-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzoyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 39951443
2-(2-amino-2-oxoethoxy)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 134031406
N,2,5-trimethyl-N-[(3-methylthiophen-2-yl)methyl]furan-3-carboxamide
CID 78798582
N,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
CID 46961703
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
4-bromo-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 60651279
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040323
2,5-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 114917417
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 60718810
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 39948449
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-sulfanylpropanamide
CID 115167982

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid (CID 60953427) is 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid is Cc1ccsc1CN(C)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid?
The InChIKey is SMJBRSUOSOVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-7-8-20-13(10)9-16(2)14(17)11-5-3-4-6-12(11)15(18)19/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid?
2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid has a molecular weight of 289.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 60953427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).