2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide

C30H37N3O5S — CID 46370189

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C30H37N3O5S/c1-5-27(28(34)31-22-14-10-11-15-24(22)38-6-2)39-30-32-23-19-26(37-4)25(36-3)18-21(23)29(35)33(30)17-16-20-12-8-7-9-13-20/h10-12,14-15,18-19,27H,5-9,13,16-17H2,1-4H3,(H,31,34)
InChIKeyUCVIXQZIYNORIA-UHFFFAOYSA-N
MW551.71 g/mol
LogP6.21
Rot. Bonds12

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide (PubChem CID 46370189) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
PubChem CID46370189
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C30H37N3O5S/c1-5-27(28(34)31-22-14-10-11-15-24(22)38-6-2)39-30-32-23-19-26(37-4)25(36-3)18-21(23)29(35)33(30)17-16-20-12-8-7-9-13-20/h10-12,14-15,18-19,27H,5-9,13,16-17H2,1-4H3,(H,31,34)
InChIKeyUCVIXQZIYNORIA-UHFFFAOYSA-N
XLogP6.21
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084192
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 46370166
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 41297643
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 42977108
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 4993750
2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
CID 4062142
N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42976873
2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide
CID 5189516
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4077455

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide (CID 46370189) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide is CCOc1ccccc1NC(=O)C(CC)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide?
The InChIKey is UCVIXQZIYNORIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-5-27(28(34)31-22-14-10-11-15-24(22)38-6-2)39-30-32-23-19-26(37-4)25(36-3)18-21(23)29(35)33(30)17-16-20-12-8-7-9-13-20/h10-12,14-15,18-19,27H,5-9,13,16-17H2,1-4H3,(H,31,34).
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide has a molecular weight of 551.71 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide is sourced from PubChem (CID 46370189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).