3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C27H24N4O2S2 — CID 2553990

IUPAC3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cccc(C)c1-n1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nc2ccccc2c1=O
InChIInChI=1S/C27H24N4O2S2/c1-16-8-7-9-17(2)24(16)31-25(33)20-10-5-6-11-22(20)29-27(31)35-15-23(32)21-14-18(3)30(19(21)4)26-28-12-13-34-26/h5-14H,15H2,1-4H3
InChIKeyJUDZTTSXSDJGIB-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.84
Rot. Bonds6

About 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2553990) has the molecular formula C27H24N4O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2553990
Molecular FormulaC27H24N4O2S2
Molecular Weight500.65 g/mol
Exact Mass500.13
IUPAC Name3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cccc(C)c1-n1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nc2ccccc2c1=O
InChIInChI=1S/C27H24N4O2S2/c1-16-8-7-9-17(2)24(16)31-25(33)20-10-5-6-11-22(20)29-27(31)35-15-23(32)21-14-18(3)30(19(21)4)26-28-12-13-34-26/h5-14H,15H2,1-4H3
InChIKeyJUDZTTSXSDJGIB-UHFFFAOYSA-N
XLogP5.84
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.84
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-methylquinazolin-4-one
CID 30475226
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
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7762471
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
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
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30474514
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8524705
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
N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35972993
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 4854261
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 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) is 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is Cc1cccc(C)c1-n1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nc2ccccc2c1=O.
What is the InChIKey of 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is JUDZTTSXSDJGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S2/c1-16-8-7-9-17(2)24(16)31-25(33)20-10-5-6-11-22(20)29-27(31)35-15-23(32)21-14-18(3)30(19(21)4)26-28-12-13-34-26/h5-14H,15H2,1-4H3.
What are the key properties of 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 500.65 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2553990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).