2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide

C26H31N3O5S — CID 42977108

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
SMILESCOc1cc2nc(SC(C)C(=O)NCc3ccco3)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIInChI=1S/C26H31N3O5S/c1-17(24(30)27-16-19-10-7-13-34-19)35-26-28-21-15-23(33-3)22(32-2)14-20(21)25(31)29(26)12-11-18-8-5-4-6-9-18/h7-8,10,13-15,17H,4-6,9,11-12,16H2,1-3H3,(H,27,30)
InChIKeyNHHLKJJNIJBUBC-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.69
Rot. Bonds10

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

2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide (PubChem CID 42977108) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
PubChem CID42977108
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
SMILESCOc1cc2nc(SC(C)C(=O)NCc3ccco3)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIInChI=1S/C26H31N3O5S/c1-17(24(30)27-16-19-10-7-13-34-19)35-26-28-21-15-23(33-3)22(32-2)14-20(21)25(31)29(26)12-11-18-8-5-4-6-9-18/h7-8,10,13-15,17H,4-6,9,11-12,16H2,1-3H3,(H,27,30)
InChIKeyNHHLKJJNIJBUBC-UHFFFAOYSA-N
XLogP4.69
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.69
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]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
CID 46370189
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 22589701
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966
(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
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-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782588
2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 112785413

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-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide (CID 42977108) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide is COc1cc2nc(SC(C)C(=O)NCc3ccco3)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]sulfanyl-N-(furan-2-ylmethyl)propanamide?
The InChIKey is NHHLKJJNIJBUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-17(24(30)27-16-19-10-7-13-34-19)35-26-28-21-15-23(33-3)22(32-2)14-20(21)25(31)29(26)12-11-18-8-5-4-6-9-18/h7-8,10,13-15,17H,4-6,9,11-12,16H2,1-3H3,(H,27,30).
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide has a molecular weight of 497.62 g/mol, XLogP of 4.69, 10 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-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 42977108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).