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

C26H34N4O4S — CID 42976873

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cc2nc(SCC(=O)NC(C)(C#N)C(C)C)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIInChI=1S/C26H34N4O4S/c1-17(2)26(3,16-27)29-23(31)15-35-25-28-20-14-22(34-5)21(33-4)13-19(20)24(32)30(25)12-11-18-9-7-6-8-10-18/h9,13-14,17H,6-8,10-12,15H2,1-5H3,(H,29,31)
InChIKeyMUXQYDASPMNWPP-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.45
Rot. Bonds10

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

N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 42976873) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID42976873
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cc2nc(SCC(=O)NC(C)(C#N)C(C)C)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIInChI=1S/C26H34N4O4S/c1-17(2)26(3,16-27)29-23(31)15-35-25-28-20-14-22(34-5)21(33-4)13-19(20)24(32)30(25)12-11-18-9-7-6-8-10-18/h9,13-14,17H,6-8,10-12,15H2,1-5H3,(H,29,31)
InChIKeyMUXQYDASPMNWPP-UHFFFAOYSA-N
XLogP4.45
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4077455
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
CID 46370189
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7875967
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817913
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
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563112
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 3700084

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 42976873) is N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cc2nc(SCC(=O)NC(C)(C#N)C(C)C)n(CCC3=CCCCC3)c(=O)c2cc1OC.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is MUXQYDASPMNWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-17(2)26(3,16-27)29-23(31)15-35-25-28-20-14-22(34-5)21(33-4)13-19(20)24(32)30(25)12-11-18-9-7-6-8-10-18/h9,13-14,17H,6-8,10-12,15H2,1-5H3,(H,29,31).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 498.65 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42976873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).