N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C28H26N4O3S — CID 16533056

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H26N4O3S/c1-19-14-20(2)16-22(15-19)31(13-7-12-29)26(33)18-36-28-30-25-11-5-4-10-24(25)27(34)32(28)21-8-6-9-23(17-21)35-3/h4-6,8-11,14-17H,7,13,18H2,1-3H3
InChIKeyFJIPQPCUATZIDH-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.05
Rot. Bonds8

About N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16533056) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID16533056
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H26N4O3S/c1-19-14-20(2)16-22(15-19)31(13-7-12-29)26(33)18-36-28-30-25-11-5-4-10-24(25)27(34)32(28)21-8-6-9-23(17-21)35-3/h4-6,8-11,14-17H,7,13,18H2,1-3H3
InChIKeyFJIPQPCUATZIDH-UHFFFAOYSA-N
XLogP5.05
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
N-ethyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2373680
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4811716
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2365711
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510943
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
3-(N-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320646
N-(2-cyanoethyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 33112385
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2576828

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16533056) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cccc(-n2c(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is FJIPQPCUATZIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-19-14-20(2)16-22(15-19)31(13-7-12-29)26(33)18-36-28-30-25-11-5-4-10-24(25)27(34)32(28)21-8-6-9-23(17-21)35-3/h4-6,8-11,14-17H,7,13,18H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 498.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16533056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).