2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

C25H27N3O2S — CID 4797874

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C25H27N3O2S/c1-18-9-5-7-13-21(18)26-23(29)17-31-25-27-22-14-8-6-12-20(22)24(30)28(25)16-15-19-10-3-2-4-11-19/h5-10,12-14H,2-4,11,15-17H2,1H3,(H,26,29)
InChIKeyQDARIFJZBNIUIQ-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.33
Rot. Bonds7

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 4797874) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID4797874
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C25H27N3O2S/c1-18-9-5-7-13-21(18)26-23(29)17-31-25-27-22-14-8-6-12-20(22)24(30)28(25)16-15-19-10-3-2-4-11-19/h5-10,12-14H,2-4,11,15-17H2,1H3,(H,26,29)
InChIKeyQDARIFJZBNIUIQ-UHFFFAOYSA-N
XLogP5.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-pentan-2-ylacetamide
CID 16544638
N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3688882
N-(2-methylphenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925655
2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide
CID 16544632
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4660964
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23765721

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (CID 4797874) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The InChIKey is QDARIFJZBNIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-18-9-5-7-13-21(18)26-23(29)17-31-25-27-22-14-8-6-12-20(22)24(30)28(25)16-15-19-10-3-2-4-11-19/h5-10,12-14H,2-4,11,15-17H2,1H3,(H,26,29).
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 433.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4797874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).