N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H24N4O2S — CID 112787215

IUPACN-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)cc1
InChIInChI=1S/C25H24N4O2S/c26-16-19-10-12-20(13-11-19)27-23(30)17-32-25-28-22-9-5-4-8-21(22)24(31)29(25)15-14-18-6-2-1-3-7-18/h4-6,8-13H,1-3,7,14-15,17H2,(H,27,30)
InChIKeyLNIUEGJWYLRAFR-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.89
Rot. Bonds7

About N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 112787215) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID112787215
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)cc1
InChIInChI=1S/C25H24N4O2S/c26-16-19-10-12-20(13-11-19)27-23(30)17-32-25-28-22-9-5-4-8-21(22)24(31)29(25)15-14-18-6-2-1-3-7-18/h4-6,8-13H,1-3,7,14-15,17H2,(H,27,30)
InChIKeyLNIUEGJWYLRAFR-UHFFFAOYSA-N
XLogP4.89
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3688882
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4797874
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563112
N-(4-cyanophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925721
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 4233306
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide
CID 16544632
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 3700084
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 112787215) is N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LNIUEGJWYLRAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c26-16-19-10-12-20(13-11-19)27-23(30)17-32-25-28-22-9-5-4-8-21(22)24(31)29(25)15-14-18-6-2-1-3-7-18/h4-6,8-13H,1-3,7,14-15,17H2,(H,27,30).
What are the key properties of N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 444.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 112787215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).