2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

C14H13N3O3S — CID 61357969

IUPAC2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ccnc(C(N)=O)c2)n1
InChIInChI=1S/C14H13N3O3S/c1-7-5-8(2)17-13(11(7)14(19)20)21-9-3-4-16-10(6-9)12(15)18/h3-6H,1-2H3,(H2,15,18)(H,19,20)
InChIKeyDHMXWWWFFCOKCP-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.04
Rot. Bonds4

About 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid

2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 61357969) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID61357969
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ccnc(C(N)=O)c2)n1
InChIInChI=1S/C14H13N3O3S/c1-7-5-8(2)17-13(11(7)14(19)20)21-9-3-4-16-10(6-9)12(15)18/h3-6H,1-2H3,(H2,15,18)(H,19,20)
InChIKeyDHMXWWWFFCOKCP-UHFFFAOYSA-N
XLogP2.04
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554315
4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 60677502
4,6-dimethyl-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 54896310
2-(3-chloro-4-fluorophenyl)sulfanyl-4,6-dimethylpyridine-3-carboxamide
CID 17489868
2-(2-fluorophenyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60677697
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
CID 61359522
2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 66342753
4-(2-hydroxyethylsulfanyl)pyridine-2-carboxamide
CID 43517675
4-(6-methylpyrimidin-4-yl)sulfanylpyridine-2-carboxylic acid
CID 79554237
2-[(5-bromo-3-chloro-2-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 103582261

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid (CID 61357969) is 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(Sc2ccnc(C(N)=O)c2)n1.
What is the InChIKey of 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is DHMXWWWFFCOKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-7-5-8(2)17-13(11(7)14(19)20)21-9-3-4-16-10(6-9)12(15)18/h3-6H,1-2H3,(H2,15,18)(H,19,20).
What are the key properties of 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid?
2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamoyl-4-pyridinyl)sulfanyl]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 61357969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).