N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C32H31Cl2N3O3S — CID 58189885

IUPACN-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)CCc2ccccc2Cl)CC1)Nc1ccccc1Cl
InChIInChI=1S/C32H31Cl2N3O3S/c33-25-9-3-1-7-22(25)17-18-29(38)23-15-13-21(14-16-23)19-37-31(40)24-8-2-5-11-27(24)36-32(37)41-20-30(39)35-28-12-6-4-10-26(28)34/h1-12,21,23H,13-20H2,(H,35,39)
InChIKeyUPFDAUHSWWBMHY-UHFFFAOYSA-N
MW608.59 g/mol
LogP7.44
Rot. Bonds10

About N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 58189885) has the molecular formula C32H31Cl2N3O3S and a molecular weight of 608.59 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID58189885
Molecular FormulaC32H31Cl2N3O3S
Molecular Weight608.59 g/mol
Exact Mass607.15
IUPAC NameN-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)CCc2ccccc2Cl)CC1)Nc1ccccc1Cl
InChIInChI=1S/C32H31Cl2N3O3S/c33-25-9-3-1-7-22(25)17-18-29(38)23-15-13-21(14-16-23)19-37-31(40)24-8-2-5-11-27(24)36-32(37)41-20-30(39)35-28-12-6-4-10-26(28)34/h1-12,21,23H,13-20H2,(H,35,39)
InChIKeyUPFDAUHSWWBMHY-UHFFFAOYSA-N
XLogP7.44
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323123
N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323150
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 4581851
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
N-(2-chlorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500260
N-(3-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979776
N-(2,6-dichlorophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7876168
4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 123278008
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 58189885) is N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)CCc2ccccc2Cl)CC1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is UPFDAUHSWWBMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O3S/c33-25-9-3-1-7-22(25)17-18-29(38)23-15-13-21(14-16-23)19-37-31(40)24-8-2-5-11-27(24)36-32(37)41-20-30(39)35-28-12-6-4-10-26(28)34/h1-12,21,23H,13-20H2,(H,35,39).
What are the key properties of N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 608.59 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[3-[[4-[3-(2-chlorophenyl)propanoyl]cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 58189885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).