4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid

C15H14ClN3O5S — CID 57180934

IUPAC4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccnc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C15H14ClN3O5S/c1-23-12-7-13(24-2)10(6-9(12)16)18-15(22)19(25)8-3-4-17-11(5-8)14(20)21/h3-7,25H,1-2H3,(H,18,22)(H,20,21)
InChIKeyQWWVPRSKMWVIIV-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.33
Rot. Bonds5

About 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid

4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid (PubChem CID 57180934) has the molecular formula C15H14ClN3O5S and a molecular weight of 383.81 g/mol. Its IUPAC name is 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid
PubChem CID57180934
Molecular FormulaC15H14ClN3O5S
Molecular Weight383.81 g/mol
Exact Mass383.03
IUPAC Name4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid
SMILESCOc1cc(OC)c(NC(=O)N(S)c2ccnc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C15H14ClN3O5S/c1-23-12-7-13(24-2)10(6-9(12)16)18-15(22)19(25)8-3-4-17-11(5-8)14(20)21/h3-7,25H,1-2H3,(H,18,22)(H,20,21)
InChIKeyQWWVPRSKMWVIIV-UHFFFAOYSA-N
XLogP3.33
TPSA100.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide
CID 57164250
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
CID 57012982
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
CID 56987356
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 57160358
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
CID 57279419
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
CID 67053113
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
6-chloro-N-(5-chloro-2,4-dimethoxyphenyl)pyridazine-3-carboxamide
CID 60859836
N-(4-chloro-2,5-dimethoxyphenyl)-4-(cyclohexylamino)pyridine-2-carboxamide
CID 109205055
3-chloro-N-(5-chloro-2,4-dimethoxyphenyl)pyridine-4-carboxamide
CID 66464599
N-(2-methoxyphenyl)-4-(N-methylanilino)pyridine-2-carboxamide
CID 109219451

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid (CID 57180934) is 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid is COc1cc(OC)c(NC(=O)N(S)c2ccnc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid?
The InChIKey is QWWVPRSKMWVIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O5S/c1-23-12-7-13(24-2)10(6-9(12)16)18-15(22)19(25)8-3-4-17-11(5-8)14(20)21/h3-7,25H,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid?
4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid has a molecular weight of 383.81 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 57180934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).