2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C25H22N4O2S2 — CID 3508697

IUPAC2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N4O2S2/c1-4-16-9-11-17(12-10-16)29-24(31)18-7-5-6-8-19(18)26-25(29)32-13-20-27-22(30)21-14(2)15(3)33-23(21)28-20/h5-12H,4,13H2,1-3H3,(H,27,28,30)
InChIKeyWJVFCAHKVQLAPB-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.16
Rot. Bonds5

About 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3508697) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3508697
Molecular FormulaC25H22N4O2S2
Molecular Weight474.61 g/mol
Exact Mass474.12
IUPAC Name2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N4O2S2/c1-4-16-9-11-17(12-10-16)29-24(31)18-7-5-6-8-19(18)26-25(29)32-13-20-27-22(30)21-14(2)15(3)33-23(21)28-20/h5-12H,4,13H2,1-3H3,(H,27,28,30)
InChIKeyWJVFCAHKVQLAPB-UHFFFAOYSA-N
XLogP5.16
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7988044
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3280675
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2457824
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2417217
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 35358675
3-(4-ethylphenyl)-2-(1,2-oxazol-5-ylmethylsulfanyl)quinazolin-4-one
CID 154799020
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31132776
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
5,6-dimethyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2615757
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-[(3-hydroxyphenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 104590614

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 3508697) is 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1ccc(-n2c(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WJVFCAHKVQLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-4-16-9-11-17(12-10-16)29-24(31)18-7-5-6-8-19(18)26-25(29)32-13-20-27-22(30)21-14(2)15(3)33-23(21)28-20/h5-12H,4,13H2,1-3H3,(H,27,28,30).
What are the key properties of 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 474.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3508697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).