2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide

C20H25N3O4S — CID 2575700

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cc2nc(SCC(N)=O)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIInChI=1S/C20H25N3O4S/c1-26-16-10-14-15(11-17(16)27-2)22-20(28-12-18(21)24)23(19(14)25)9-8-13-6-4-3-5-7-13/h6,10-11H,3-5,7-9,12H2,1-2H3,(H2,21,24)
InChIKeyNBIPPXRCMZJGQY-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.88
Rot. Bonds8

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2575700) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2575700
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cc2nc(SCC(N)=O)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIInChI=1S/C20H25N3O4S/c1-26-16-10-14-15(11-17(16)27-2)22-20(28-12-18(21)24)23(19(14)25)9-8-13-6-4-3-5-7-13/h6,10-11H,3-5,7-9,12H2,1-2H3,(H2,21,24)
InChIKeyNBIPPXRCMZJGQY-UHFFFAOYSA-N
XLogP2.88
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.88
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

6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one
CID 135409305
N-(6,7-dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)benzamide
CID 135399549
6,7-Dimethoxy-3H-quinazolin-4-one
CID 135495016
7-Benzyloxy-6-methoxy-3H-quinazolin-4-one
CID 135404718
7-Methoxy-6-(3-morpholin-4-yl-propoxy)-3H-quinazolin-4-one
CID 135399673
Ethyl 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-hydroquinazolin-2-ylthio}ace tate
CID 1071945
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(6-{[(diethylcarbamoyl)methyl]sulfanyl}-8-oxo-2H,7H,8H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 16033809
2-(3-benzyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 168271630
2-(3-benzyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 168275744
N-(6,7-dimethoxy-4-oxo-3,1-benzothiazin-2-yl)benzamide
CID 2810066
4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide
CID 24687180
7-(1,3-benzodioxol-5-ylmethyl)-6-{[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thio}[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 3236102

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2575700) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cc2nc(SCC(N)=O)n(CCC3=CCCCC3)c(=O)c2cc1OC.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is NBIPPXRCMZJGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-26-16-10-14-15(11-17(16)27-2)22-20(28-12-18(21)24)23(19(14)25)9-8-13-6-4-3-5-7-13/h6,10-11H,3-5,7-9,12H2,1-2H3,(H2,21,24).
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 403.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]sulfanylacetamide is sourced from PubChem (CID 2575700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).