3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile

C17H15N3OS2 — CID 895016

IUPAC3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C
InChIInChI=1S/C17H15N3OS2/c1-10-11(2)23-15-14(10)16(21)20(3)17(19-15)22-9-13-6-4-5-12(7-13)8-18/h4-7H,9H2,1-3H3
InChIKeyPAUAMNFWPALAOC-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.78
Rot. Bonds3

About 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile

3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 895016) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID895016
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C
InChIInChI=1S/C17H15N3OS2/c1-10-11(2)23-15-14(10)16(21)20(3)17(19-15)22-9-13-6-4-5-12(7-13)8-18/h4-7H,9H2,1-3H3
InChIKeyPAUAMNFWPALAOC-UHFFFAOYSA-N
XLogP3.78
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7359966
3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 937061
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 86997410
3-[2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethoxy]benzonitrile
CID 52684096
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7168831
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7359984
3-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30027812
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-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 895016) is 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C.
What is the InChIKey of 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is PAUAMNFWPALAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-10-11(2)23-15-14(10)16(21)20(3)17(19-15)22-9-13-6-4-5-12(7-13)8-18/h4-7H,9H2,1-3H3.
What are the key properties of 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 341.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 895016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).