3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C25H24ClN3O2S — CID 3913601

IUPAC3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c1C
InChIInChI=1S/C25H24ClN3O2S/c1-4-13-28-16(2)14-19(17(28)3)23(30)15-32-25-27-21-11-7-5-9-18(21)24(31)29(25)22-12-8-6-10-20(22)26/h5-12,14H,4,13,15H2,1-3H3
InChIKeyIIPDEBJDLIKASM-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.84
Rot. Bonds7

About 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 3913601) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID3913601
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c1C
InChIInChI=1S/C25H24ClN3O2S/c1-4-13-28-16(2)14-19(17(28)3)23(30)15-32-25-27-21-11-7-5-9-18(21)24(31)29(25)22-12-8-6-10-20(22)26/h5-12,14H,4,13,15H2,1-3H3
InChIKeyIIPDEBJDLIKASM-UHFFFAOYSA-N
XLogP5.84
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2410009
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 4854261
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one
CID 55753394
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2125145
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611191
3-[3-(dimethylamino)propyl]-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7582630
N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696305
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 16538297
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 3913601) is 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one is CCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c1C.
What is the InChIKey of 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is IIPDEBJDLIKASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-4-13-28-16(2)14-19(17(28)3)23(30)15-32-25-27-21-11-7-5-9-18(21)24(31)29(25)22-12-8-6-10-20(22)26/h5-12,14H,4,13,15H2,1-3H3.
What are the key properties of 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 466.01 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 3913601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).