2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one

C25H23N3O4S — CID 2090833

IUPAC2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc2c1=O
InChIInChI=1S/C25H23N3O4S/c1-14-22(16(3)29)15(2)26-23(14)20(30)13-33-25-27-18-10-6-5-9-17(18)24(31)28(25)19-11-7-8-12-21(19)32-4/h5-12,26H,13H2,1-4H3
InChIKeyLFXXXXXOBRWOAD-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.52
Rot. Bonds7

About 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one

2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 2090833) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID2090833
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc2c1=O
InChIInChI=1S/C25H23N3O4S/c1-14-22(16(3)29)15(2)26-23(14)20(30)13-33-25-27-18-10-6-5-9-17(18)24(31)28(25)19-11-7-8-12-21(19)32-4/h5-12,26H,13H2,1-4H3
InChIKeyLFXXXXXOBRWOAD-UHFFFAOYSA-N
XLogP4.52
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one (CID 2090833) is 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-n1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is LFXXXXXOBRWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-14-22(16(3)29)15(2)26-23(14)20(30)13-33-25-27-18-10-6-5-9-17(18)24(31)28(25)19-11-7-8-12-21(19)32-4/h5-12,26H,13H2,1-4H3.
What are the key properties of 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one?
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 461.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 2090833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).