2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

C20H19N3O2S2 — CID 1288984

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H19N3O2S2/c1-11-14(4)27-18-17(11)19(24)23(15-8-6-5-7-9-15)20(21-18)26-10-16-12(2)22-25-13(16)3/h5-9H,10H2,1-4H3
InChIKeyJNTRZKYBQWUSOL-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.96
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1288984) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID1288984
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H19N3O2S2/c1-11-14(4)27-18-17(11)19(24)23(15-8-6-5-7-9-15)20(21-18)26-10-16-12(2)22-25-13(16)3/h5-9H,10H2,1-4H3
InChIKeyJNTRZKYBQWUSOL-UHFFFAOYSA-N
XLogP4.96
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-11-methyl-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
CID 4054953
2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one
CID 1277344
2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]-N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)acetamide
CID 2130238
3-allyl-2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2214824
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2371697
5-Cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4781820
N-(2-aminophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]hexanamide
CID 155513192
N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide
CID 155561539
2-[(3,5-Dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 982889
3-Cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2105272
3-(2,4-Difluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2371696
2-[(3,5-Dimethylisoxazol-4-yl)methylthio]-3-phenyl-quinazolin-4-one
CID 2373306

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 1288984) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is JNTRZKYBQWUSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-11-14(4)27-18-17(11)19(24)23(15-8-6-5-7-9-15)20(21-18)26-10-16-12(2)22-25-13(16)3/h5-9H,10H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 397.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1288984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).