4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid

C14H12BrNO3S — CID 60971340

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12BrNO3S/c1-16(7-12-6-11(15)8-20-12)13(17)9-2-4-10(5-3-9)14(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyYDDRRWGBJMPBRE-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.48
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid

4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid (PubChem CID 60971340) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
PubChem CID60971340
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12BrNO3S/c1-16(7-12-6-11(15)8-20-12)13(17)9-2-4-10(5-3-9)14(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyYDDRRWGBJMPBRE-UHFFFAOYSA-N
XLogP3.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide
CID 48858058
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730250
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
CID 55780946
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057
3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide
CID 55843736
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,5-dimethylbenzamide
CID 112695551
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55742591
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid (CID 60971340) is 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid is CN(Cc1cc(Br)cs1)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid?
The InChIKey is YDDRRWGBJMPBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-16(7-12-6-11(15)8-20-12)13(17)9-2-4-10(5-3-9)14(18)19/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid?
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid has a molecular weight of 354.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 60971340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).