2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one

C21H25N3O2S — CID 55753394

IUPAC2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc3ccc(C)cc3c(=O)n2C)c1C
InChIInChI=1S/C21H25N3O2S/c1-6-9-24-14(3)11-16(15(24)4)19(25)12-27-21-22-18-8-7-13(2)10-17(18)20(26)23(21)5/h7-8,10-11H,6,9,12H2,1-5H3
InChIKeyJBKCBIFTESSDIW-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.05
Rot. Bonds6

About 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one

2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one (PubChem CID 55753394) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one
PubChem CID55753394
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc3ccc(C)cc3c(=O)n2C)c1C
InChIInChI=1S/C21H25N3O2S/c1-6-9-24-14(3)11-16(15(24)4)19(25)12-27-21-22-18-8-7-13(2)10-17(18)20(26)23(21)5/h7-8,10-11H,6,9,12H2,1-5H3
InChIKeyJBKCBIFTESSDIW-UHFFFAOYSA-N
XLogP4.05
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one (CID 55753394) is 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one is CCCn1c(C)cc(C(=O)CSc2nc3ccc(C)cc3c(=O)n2C)c1C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one?
The InChIKey is JBKCBIFTESSDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-6-9-24-14(3)11-16(15(24)4)19(25)12-27-21-22-18-8-7-13(2)10-17(18)20(26)23(21)5/h7-8,10-11H,6,9,12H2,1-5H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one?
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one has a molecular weight of 383.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 55753394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).