methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

C21H19ClN2O4S — CID 20937642

IUPACmethyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2cc(C)ccc2C)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H19ClN2O4S/c1-11-4-5-12(2)15(8-11)23-17(25)10-29-20-18(21(27)28-3)19(26)14-7-6-13(22)9-16(14)24-20/h4-9H,10H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOZESNFNEIKGXCQ-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.32
Rot. Bonds5

About methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 20937642) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID20937642
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Namemethyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2cc(C)ccc2C)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H19ClN2O4S/c1-11-4-5-12(2)15(8-11)23-17(25)10-29-20-18(21(27)28-3)19(26)14-7-6-13(22)9-16(14)24-20/h4-9H,10H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOZESNFNEIKGXCQ-UHFFFAOYSA-N
XLogP4.32
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate 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

methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937742
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937691
methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937709
N-(2,5-dimethylphenyl)-2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetamide
CID 7183885
2-(6-chloro-4-oxoquinolin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 100734930
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
2-(2-chloro-5-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 107634645
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2048600
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 47003851
2-(6-chloro-1H-indol-3-yl)-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 113208820
2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 15996857
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 25406762

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (CID 20937642) is methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(SCC(=O)Nc2cc(C)ccc2C)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is OZESNFNEIKGXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-11-4-5-12(2)15(8-11)23-17(25)10-29-20-18(21(27)28-3)19(26)14-7-6-13(22)9-16(14)24-20/h4-9H,10H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 20937642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).