5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid

C14H13ClN2O4S — CID 175716779

IUPAC5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid
SMILESCOc1c(Cl)cccc1NC(=S)C1=CCCN(C(=O)O)C1=O
InChIInChI=1S/C14H13ClN2O4S/c1-21-11-9(15)5-2-6-10(11)16-12(22)8-4-3-7-17(13(8)18)14(19)20/h2,4-6H,3,7H2,1H3,(H,16,22)(H,19,20)
InChIKeyGSJIWZVGIUMGAN-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.92
Rot. Bonds3

About 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid

5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid (PubChem CID 175716779) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid
PubChem CID175716779
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid
SMILESCOc1c(Cl)cccc1NC(=S)C1=CCCN(C(=O)O)C1=O
InChIInChI=1S/C14H13ClN2O4S/c1-21-11-9(15)5-2-6-10(11)16-12(22)8-4-3-7-17(13(8)18)14(19)20/h2,4-6H,3,7H2,1H3,(H,16,22)(H,19,20)
InChIKeyGSJIWZVGIUMGAN-UHFFFAOYSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566473
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
CID 166781696
3-amino-N-(3-chloro-2-methoxyphenyl)propanamide
CID 119280772
N-(3-chloro-2-methoxyphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 86837947
1-(3-chloro-2-methoxyphenyl)-3-cyclohexylurea
CID 5148075
N-(3-chloro-2-methoxyphenyl)-3-hydroxy-3-phenylbutanamide
CID 110025035
1-(3-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 60577294
N-(3-chloro-2-methoxyphenyl)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 71980701
1-(3-chloro-2-methoxyphenyl)-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
CID 111976344
1-(3-chloro-2-methoxyphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103686
1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453246

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid?
The IUPAC name of 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid (CID 175716779) is 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid is COc1c(Cl)cccc1NC(=S)C1=CCCN(C(=O)O)C1=O.
What is the InChIKey of 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid?
The InChIKey is GSJIWZVGIUMGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-21-11-9(15)5-2-6-10(11)16-12(22)8-4-3-7-17(13(8)18)14(19)20/h2,4-6H,3,7H2,1H3,(H,16,22)(H,19,20).
What are the key properties of 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid?
5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid has a molecular weight of 340.79 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydropyridine-1-carboxylic acid is sourced from PubChem (CID 175716779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).