4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile

C16H13N3OS2 — CID 39158882

IUPAC4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1sc2nc(SCc3ccc(C#N)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3OS2/c1-9-10(2)22-15-13(9)14(20)18-16(19-15)21-8-12-5-3-11(7-17)4-6-12/h3-6H,8H2,1-2H3,(H,18,19,20)
InChIKeyPWJDYHVDDFWLBA-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.77
Rot. Bonds3

About 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile

4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 39158882) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID39158882
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1sc2nc(SCc3ccc(C#N)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3OS2/c1-9-10(2)22-15-13(9)14(20)18-16(19-15)21-8-12-5-3-11(7-17)4-6-12/h3-6H,8H2,1-2H3,(H,18,19,20)
InChIKeyPWJDYHVDDFWLBA-UHFFFAOYSA-N
XLogP3.77
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575602
2-[(3-bromophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575625
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7226509
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575612
6-acetyl-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2968709
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 8853396
4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile
CID 135468747
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7843168
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 583721
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 39158882) is 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cc1sc2nc(SCc3ccc(C#N)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is PWJDYHVDDFWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c1-9-10(2)22-15-13(9)14(20)18-16(19-15)21-8-12-5-3-11(7-17)4-6-12/h3-6H,8H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 39158882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).