2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one

C25H23N3O4S — CID 2561590

IUPAC2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O4S/c1-15-10-19(16(2)28(15)12-17-8-9-22-23(11-17)32-14-31-22)21(29)13-33-25-26-20-7-5-4-6-18(20)24(30)27(25)3/h4-11H,12-14H2,1-3H3
InChIKeyDXEZQJYMFGDSQW-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.10
Rot. Bonds6

About 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one

2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (PubChem CID 2561590) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
PubChem CID2561590
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O4S/c1-15-10-19(16(2)28(15)12-17-8-9-22-23(11-17)32-14-31-22)21(29)13-33-25-26-20-7-5-4-6-18(20)24(30)27(25)3/h4-11H,12-14H2,1-3H3
InChIKeyDXEZQJYMFGDSQW-UHFFFAOYSA-N
XLogP4.10
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (CID 2561590) is 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The canonical SMILES for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The InChIKey is DXEZQJYMFGDSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-15-10-19(16(2)28(15)12-17-8-9-22-23(11-17)32-14-31-22)21(29)13-33-25-26-20-7-5-4-6-18(20)24(30)27(25)3/h4-11H,12-14H2,1-3H3.
What are the key properties of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one has a molecular weight of 461.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is sourced from PubChem (CID 2561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).