2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one

C22H25N3O3S — CID 5258493

IUPAC2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CC1CCCO1
InChIInChI=1S/C22H25N3O3S/c1-14-11-18(15(2)25(14)12-16-7-6-10-28-16)20(26)13-29-22-23-19-9-5-4-8-17(19)21(27)24(22)3/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3
InChIKeyOVQREBPMLKCTJO-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.51
Rot. Bonds6

About 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one

2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (PubChem CID 5258493) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
PubChem CID5258493
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CC1CCCO1
InChIInChI=1S/C22H25N3O3S/c1-14-11-18(15(2)25(14)12-16-7-6-10-28-16)20(26)13-29-22-23-19-9-5-4-8-17(19)21(27)24(22)3/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3
InChIKeyOVQREBPMLKCTJO-UHFFFAOYSA-N
XLogP3.51
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.51
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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (CID 5258493) is 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CC1CCCO1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The InChIKey is OVQREBPMLKCTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-11-18(15(2)25(14)12-16-7-6-10-28-16)20(26)13-29-22-23-19-9-5-4-8-17(19)21(27)24(22)3/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one has a molecular weight of 411.53 g/mol, XLogP of 3.51, 6 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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is sourced from PubChem (CID 5258493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).