ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate

C24H25ClN4O4S — CID 4581851

IUPACethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)CC1
InChIInChI=1S/C24H25ClN4O4S/c1-2-33-24(32)28-13-11-16(12-14-28)29-22(31)17-7-3-5-9-19(17)27-23(29)34-15-21(30)26-20-10-6-4-8-18(20)25/h3-10,16H,2,11-15H2,1H3,(H,26,30)
InChIKeyYXGPGKZZDUOPIN-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.57
Rot. Bonds6

About ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate

ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate (PubChem CID 4581851) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
PubChem CID4581851
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Nameethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)CC1
InChIInChI=1S/C24H25ClN4O4S/c1-2-33-24(32)28-13-11-16(12-14-28)29-22(31)17-7-3-5-9-19(17)27-23(29)34-15-21(30)26-20-10-6-4-8-18(20)25/h3-10,16H,2,11-15H2,1H3,(H,26,30)
InChIKeyYXGPGKZZDUOPIN-UHFFFAOYSA-N
XLogP4.57
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979776
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 7988603
N-(4-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980194
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16542603
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 8980245
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 112785733
ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate
CID 42805882
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-ethoxypropyl)acetamide
CID 17454712
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 46611934
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
N-(3-acetamidophenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980188

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate (CID 4581851) is ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The InChIKey is YXGPGKZZDUOPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-2-33-24(32)28-13-11-16(12-14-28)29-22(31)17-7-3-5-9-19(17)27-23(29)34-15-21(30)26-20-10-6-4-8-18(20)25/h3-10,16H,2,11-15H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate has a molecular weight of 501.01 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 4581851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).