4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile

C26H22N4O2S — CID 46664655

IUPAC4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)c(C)n1C1CC1
InChIInChI=1S/C26H22N4O2S/c1-16-13-22(17(2)29(16)19-11-12-19)24(31)15-33-26-28-23-6-4-3-5-21(23)25(32)30(26)20-9-7-18(14-27)8-10-20/h3-10,13,19H,11-12,15H2,1-2H3
InChIKeyDHVLSAKGPLSBLA-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.99
Rot. Bonds6

About 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile

4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile (PubChem CID 46664655) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile
PubChem CID46664655
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)c(C)n1C1CC1
InChIInChI=1S/C26H22N4O2S/c1-16-13-22(17(2)29(16)19-11-12-19)24(31)15-33-26-28-23-6-4-3-5-21(23)25(32)30(26)20-9-7-18(14-27)8-10-20/h3-10,13,19H,11-12,15H2,1-2H3
InChIKeyDHVLSAKGPLSBLA-UHFFFAOYSA-N
XLogP4.99
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile with MolForge

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Related Compounds

2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 40988088
2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4822087
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323
5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16541940
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466922
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 42411723
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile (CID 46664655) is 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)c(C)n1C1CC1.
What is the InChIKey of 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile?
The InChIKey is DHVLSAKGPLSBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-16-13-22(17(2)29(16)19-11-12-19)24(31)15-33-26-28-23-6-4-3-5-21(23)25(32)30(26)20-9-7-18(14-27)8-10-20/h3-10,13,19H,11-12,15H2,1-2H3.
What are the key properties of 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile?
4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile has a molecular weight of 454.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile is sourced from PubChem (CID 46664655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).