2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one

C23H21N3O2S — CID 2120265

IUPAC2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)n1C
InChIInChI=1S/C23H21N3O2S/c1-15-13-19(16(2)25(15)3)21(27)14-29-23-24-20-12-8-7-11-18(20)22(28)26(23)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
InChIKeyIZGDQOGHSJDSOW-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one

2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 2120265) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID2120265
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)n1C
InChIInChI=1S/C23H21N3O2S/c1-15-13-19(16(2)25(15)3)21(27)14-29-23-24-20-12-8-7-11-18(20)22(28)26(23)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
InChIKeyIZGDQOGHSJDSOW-UHFFFAOYSA-N
XLogP4.32
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2125145
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2457897
4-[2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]benzonitrile
CID 46664655
3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3913601

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one (CID 2120265) is 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)n1C.
What is the InChIKey of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is IZGDQOGHSJDSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-13-19(16(2)25(15)3)21(27)14-29-23-24-20-12-8-7-11-18(20)22(28)26(23)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3.
What are the key properties of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 403.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 2120265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).