2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide

C23H31N3O2S — CID 16544638

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C23H31N3O2S/c1-3-9-17(2)24-21(27)16-29-23-25-20-13-8-7-12-19(20)22(28)26(23)15-14-18-10-5-4-6-11-18/h7-8,10,12-13,17H,3-6,9,11,14-16H2,1-2H3,(H,24,27)
InChIKeyZNRTVXPFZWUQRS-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.68
Rot. Bonds9

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

2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide (PubChem CID 16544638) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
PubChem CID16544638
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C23H31N3O2S/c1-3-9-17(2)24-21(27)16-29-23-25-20-13-8-7-12-19(20)22(28)26(23)15-14-18-10-5-4-6-11-18/h7-8,10,12-13,17H,3-6,9,11,14-16H2,1-2H3,(H,24,27)
InChIKeyZNRTVXPFZWUQRS-UHFFFAOYSA-N
XLogP4.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.68
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-(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
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7856953
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23765721
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
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-(2,3,4-trifluorophenyl)acetamide
CID 4233306
2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 40727739
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide (CID 16544638) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The InChIKey is ZNRTVXPFZWUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-3-9-17(2)24-21(27)16-29-23-25-20-13-8-7-12-19(20)22(28)26(23)15-14-18-10-5-4-6-11-18/h7-8,10,12-13,17H,3-6,9,11,14-16H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide has a molecular weight of 413.59 g/mol, XLogP of 4.68, 9 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-pentan-2-ylacetamide is sourced from PubChem (CID 16544638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).