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

C23H22N4O2S2 — CID 3688882

IUPACN-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C23H22N4O2S2/c24-14-17-11-13-30-21(17)26-20(28)15-31-23-25-19-9-5-4-8-18(19)22(29)27(23)12-10-16-6-2-1-3-7-16/h4-6,8-9,11,13H,1-3,7,10,12,15H2,(H,26,28)
InChIKeyGJHKTUOFUSHNLK-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.95
Rot. Bonds7

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

N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3688882) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3688882
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESN#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C23H22N4O2S2/c24-14-17-11-13-30-21(17)26-20(28)15-31-23-25-19-9-5-4-8-18(19)22(29)27(23)12-10-16-6-2-1-3-7-16/h4-6,8-9,11,13H,1-3,7,10,12,15H2,(H,26,28)
InChIKeyGJHKTUOFUSHNLK-UHFFFAOYSA-N
XLogP4.95
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112787215
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4797874
N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803359
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563112
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 4233306
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
N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35972993
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
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
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3688882) is N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is GJHKTUOFUSHNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c24-14-17-11-13-30-21(17)26-20(28)15-31-23-25-19-9-5-4-8-18(19)22(29)27(23)12-10-16-6-2-1-3-7-16/h4-6,8-9,11,13H,1-3,7,10,12,15H2,(H,26,28).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 450.59 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3688882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).