2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one

C24H25N3O3S — CID 2490206

IUPAC2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C
InChIInChI=1S/C24H25N3O3S/c1-4-11-26-16(2)13-20(17(26)3)22(28)15-31-24-25-21-10-6-5-9-19(21)23(29)27(24)14-18-8-7-12-30-18/h5-10,12-13H,4,11,14-15H2,1-3H3
InChIKeyQFYDDROSHRTDOX-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.84
Rot. Bonds8

About 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one

2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one (PubChem CID 2490206) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
PubChem CID2490206
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C
InChIInChI=1S/C24H25N3O3S/c1-4-11-26-16(2)13-20(17(26)3)22(28)15-31-24-25-21-10-6-5-9-19(21)23(29)27(24)14-18-8-7-12-30-18/h5-10,12-13H,4,11,14-15H2,1-3H3
InChIKeyQFYDDROSHRTDOX-UHFFFAOYSA-N
XLogP4.84
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(furan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one (CID 2490206) is 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one is CCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one?
The InChIKey is QFYDDROSHRTDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-4-11-26-16(2)13-20(17(26)3)22(28)15-31-24-25-21-10-6-5-9-19(21)23(29)27(24)14-18-8-7-12-30-18/h5-10,12-13H,4,11,14-15H2,1-3H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one?
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one has a molecular weight of 435.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(furan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 2490206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).