3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C17H18N2OS2 — CID 937061

IUPAC3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIInChI=1S/C17H18N2OS2/c1-10-7-5-6-8-13(10)9-21-17-18-15-14(16(20)19(17)4)11(2)12(3)22-15/h5-8H,9H2,1-4H3
InChIKeyRROAQYCMXYPPQT-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.21
Rot. Bonds3

About 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 937061) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID937061
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIInChI=1S/C17H18N2OS2/c1-10-7-5-6-8-13(10)9-21-17-18-15-14(16(20)19(17)4)11(2)12(3)22-15/h5-8H,9H2,1-4H3
InChIKeyRROAQYCMXYPPQT-UHFFFAOYSA-N
XLogP4.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824
3-(furan-2-ylmethyl)-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3569111
3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 895016
3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37058747
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930
N-methyl-N-phenyl-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2642310
3,6-dimethyl-5-[(4-methylphenyl)methyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7231989
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 46384815
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8807484
5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 7906014
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 86997410
N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46623584

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 937061) is 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1CSc1nc2sc(C)c(C)c2c(=O)n1C.
What is the InChIKey of 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RROAQYCMXYPPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-10-7-5-6-8-13(10)9-21-17-18-15-14(16(20)19(17)4)11(2)12(3)22-15/h5-8H,9H2,1-4H3.
What are the key properties of 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 330.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 937061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).