3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C29H39N3O2S — CID 4833415

IUPAC3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC(C)C2C)c(C)n1CCC(C)C
InChIInChI=1S/C29H39N3O2S/c1-18(2)14-15-31-20(4)16-24(22(31)6)27(33)17-35-29-30-25-12-8-7-11-23(25)28(34)32(29)26-13-9-10-19(3)21(26)5/h7-8,11-12,16,18-19,21,26H,9-10,13-15,17H2,1-6H3
InChIKeyWCIJOUVFVZHBQR-UHFFFAOYSA-N
MW493.72 g/mol
LogP6.83
Rot. Bonds8

About 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 4833415) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID4833415
Molecular FormulaC29H39N3O2S
Molecular Weight493.72 g/mol
Exact Mass493.28
IUPAC Name3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC(C)C2C)c(C)n1CCC(C)C
InChIInChI=1S/C29H39N3O2S/c1-18(2)14-15-31-20(4)16-24(22(31)6)27(33)17-35-29-30-25-12-8-7-11-23(25)28(34)32(29)26-13-9-10-19(3)21(26)5/h7-8,11-12,16,18-19,21,26H,9-10,13-15,17H2,1-6H3
InChIKeyWCIJOUVFVZHBQR-UHFFFAOYSA-N
XLogP6.83
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]quinazolin-4-one
CID 51693907
3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 55323809
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 11892366
4-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911143
4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911144
2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 11911147
(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11911181
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 11892351

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 4833415) is 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC(C)C2C)c(C)n1CCC(C)C.
What is the InChIKey of 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is WCIJOUVFVZHBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2S/c1-18(2)14-15-31-20(4)16-24(22(31)6)27(33)17-35-29-30-25-12-8-7-11-23(25)28(34)32(29)26-13-9-10-19(3)21(26)5/h7-8,11-12,16,18-19,21,26H,9-10,13-15,17H2,1-6H3.
What are the key properties of 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 493.72 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylcyclohexyl)-2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 4833415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).