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

C20H21N3O2S — CID 2084323

IUPAC2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O
InChIInChI=1S/C20H21N3O2S/c1-5-10-23-19(25)15-8-6-7-9-17(15)21-20(23)26-12-18(24)16-11-13(2)22(4)14(16)3/h5-9,11H,1,10,12H2,2-4H3
InChIKeyKQXZRBCWJCLABH-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.51
Rot. Bonds6

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

2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 2084323) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID2084323
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O
InChIInChI=1S/C20H21N3O2S/c1-5-10-23-19(25)15-8-6-7-9-17(15)21-20(23)26-12-18(24)16-11-13(2)22(4)14(16)3/h5-9,11H,1,10,12H2,2-4H3
InChIKeyKQXZRBCWJCLABH-UHFFFAOYSA-N
XLogP3.51
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 5136879
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 3655188
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905
2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one
CID 4794477
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
CID 2386839
3-[3-(dimethylamino)propyl]-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7582630

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 2084323) is 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is KQXZRBCWJCLABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-5-10-23-19(25)15-8-6-7-9-17(15)21-20(23)26-12-18(24)16-11-13(2)22(4)14(16)3/h5-9,11H,1,10,12H2,2-4H3.
What are the key properties of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.51, 6 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-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 2084323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).