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

C26H24N4O3S — CID 16510943

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1
InChIInChI=1S/C26H24N4O3S/c1-18-13-19(2)15-20(14-18)29(11-6-10-27)24(31)17-34-26-28-23-9-4-3-8-22(23)25(32)30(26)16-21-7-5-12-33-21/h3-5,7-9,12-15H,6,11,16-17H2,1-2H3
InChIKeyQYQQUYCXTVOQKB-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.69
Rot. Bonds8

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

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16510943) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID16510943
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1
InChIInChI=1S/C26H24N4O3S/c1-18-13-19(2)15-20(14-18)29(11-6-10-27)24(31)17-34-26-28-23-9-4-3-8-22(23)25(32)30(26)16-21-7-5-12-33-21/h3-5,7-9,12-15H,6,11,16-17H2,1-2H3
InChIKeyQYQQUYCXTVOQKB-UHFFFAOYSA-N
XLogP4.69
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4811716
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 38934639
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N-[1-(4-fluorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 46667510
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
CID 4790791
N-(3,4-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1143671
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 46607990
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 16510043

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16510943) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is QYQQUYCXTVOQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-18-13-19(2)15-20(14-18)29(11-6-10-27)24(31)17-34-26-28-23-9-4-3-8-22(23)25(32)30(26)16-21-7-5-12-33-21/h3-5,7-9,12-15H,6,11,16-17H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 472.57 g/mol, XLogP of 4.69, 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-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16510943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).