2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H12N2OS2 — CID 2452325

IUPAC2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C14H12N2OS2/c1-18-8-11-15-13(17)12-10(7-19-14(12)16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16,17)
InChIKeyQZOVGNHOYNVKNP-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.51
Rot. Bonds3

About 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2452325) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2452325
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C14H12N2OS2/c1-18-8-11-15-13(17)12-10(7-19-14(12)16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16,17)
InChIKeyQZOVGNHOYNVKNP-UHFFFAOYSA-N
XLogP3.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 665387
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
Thieno(2,3-d)pyrimidin-4(3H)-one, 3-amino-2-methyl-5-phenyl-
CID 206184
2-(Chloromethyl)-5,6,7,8-tetrahydro(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 146058
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 3,5,6,7-tetrahydro-3-amino-2-(phenylmethyl)-
CID 915997
5-(4-fluorophenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 727600
2-[({4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
CID 2414076
5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 709311
2-(morpholin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2096690
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-
CID 833735

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2452325) is 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QZOVGNHOYNVKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-18-8-11-15-13(17)12-10(7-19-14(12)16-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16,17).
What are the key properties of 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 288.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2452325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).