methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate

C14H12ClN3O3S — CID 18858809

IUPACmethyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(SC)nc2Cl)cc1
InChIInChI=1S/C14H12ClN3O3S/c1-21-13(20)8-3-5-9(6-4-8)17-12(19)10-7-16-14(22-2)18-11(10)15/h3-7H,1-2H3,(H,17,19)
InChIKeyOESVSNJNAVRDRA-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate

methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate (PubChem CID 18858809) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
PubChem CID18858809
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Namemethyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(SC)nc2Cl)cc1
InChIInChI=1S/C14H12ClN3O3S/c1-21-13(20)8-3-5-9(6-4-8)17-12(19)10-7-16-14(22-2)18-11(10)15/h3-7H,1-2H3,(H,17,19)
InChIKeyOESVSNJNAVRDRA-UHFFFAOYSA-N
XLogP2.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(2,5-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858718
4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide
CID 155195547
4-chloro-N'-(2-methoxybenzoyl)-2-methylsulfanylpyrimidine-5-carbohydrazide
CID 18858823
methyl 4-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 31703569
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
methyl 4-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 6469488
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198978
methyl 4-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199301
methyl 4-[(6-methylpyridine-3-carbonyl)amino]benzoate
CID 18148097
methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate
CID 154930801
methyl 4-[(5-amino-2-methylpyridine-3-carbonyl)amino]benzoate
CID 61117590

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate (CID 18858809) is methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cnc(SC)nc2Cl)cc1.
What is the InChIKey of methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate?
The InChIKey is OESVSNJNAVRDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-21-13(20)8-3-5-9(6-4-8)17-12(19)10-7-16-14(22-2)18-11(10)15/h3-7H,1-2H3,(H,17,19).
What are the key properties of methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate?
methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate has a molecular weight of 337.79 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 18858809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).