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

C13H11BrN2O3S — CID 115730250

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H11BrN2O3S/c1-16(6-10-5-9(14)7-20-10)12(17)8-2-3-15-11(4-8)13(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyJSEPWMRDHYAOKA-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.88
Rot. Bonds4

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

4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 115730250) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID115730250
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H11BrN2O3S/c1-16(6-10-5-9(14)7-20-10)12(17)8-2-3-15-11(4-8)13(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyJSEPWMRDHYAOKA-UHFFFAOYSA-N
XLogP2.88
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 62174359
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 115910403
4-[(4-chlorophenyl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730122
N-[(4-bromothiophen-2-yl)methyl]-4-hydrazinyl-N-methylpyridine-2-carboxamide
CID 62248535
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
4-[2-methoxyethyl(methyl)carbamoyl]pyridine-2-carboxylic acid
CID 112555193
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylpyridine-2-carboxamide
CID 55060233
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057
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]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid (CID 115730250) is 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid is CN(Cc1cc(Br)cs1)C(=O)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is JSEPWMRDHYAOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-16(6-10-5-9(14)7-20-10)12(17)8-2-3-15-11(4-8)13(18)19/h2-5,7H,6H2,1H3,(H,18,19).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid?
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 355.21 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 115730250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).