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

C20H18N4O2S2 — CID 30475226

IUPAC2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1-c1nccs1
InChIInChI=1S/C20H18N4O2S2/c1-12-10-15(13(2)24(12)19-21-8-9-27-19)17(25)11-28-20-22-16-7-5-4-6-14(16)18(26)23(20)3/h4-10H,11H2,1-3H3
InChIKeyUATSXAJXYHNYDZ-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.77
Rot. Bonds5

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

2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (PubChem CID 30475226) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
PubChem CID30475226
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1-c1nccs1
InChIInChI=1S/C20H18N4O2S2/c1-12-10-15(13(2)24(12)19-21-8-9-27-19)17(25)11-28-20-22-16-7-5-4-6-14(16)18(26)23(20)3/h4-10H,11H2,1-3H3
InChIKeyUATSXAJXYHNYDZ-UHFFFAOYSA-N
XLogP3.77
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 30475320
3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2553990
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 30475321
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7762471
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7889098
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39417248
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368436
2-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 27241325
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 55375854
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30476635

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (CID 30475226) is 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1-c1nccs1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The InChIKey is UATSXAJXYHNYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-12-10-15(13(2)24(12)19-21-8-9-27-19)17(25)11-28-20-22-16-7-5-4-6-14(16)18(26)23(20)3/h4-10H,11H2,1-3H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one has a molecular weight of 410.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is sourced from PubChem (CID 30475226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).