2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one

C26H19ClN2OS2 — CID 40913988

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C26H19ClN2OS2/c1-17-22(19-10-4-2-5-11-19)23-24(32-17)28-26(31-16-18-9-8-12-20(27)15-18)29(25(23)30)21-13-6-3-7-14-21/h2-15H,16H2,1H3
InChIKeyNZHOIFLFGPGZAD-UHFFFAOYSA-N
MW475.04 g/mol
LogP7.37
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 40913988) has the molecular formula C26H19ClN2OS2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
PubChem CID40913988
Molecular FormulaC26H19ClN2OS2
Molecular Weight475.04 g/mol
Exact Mass474.06
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C26H19ClN2OS2/c1-17-22(19-10-4-2-5-11-19)23-24(32-17)28-26(31-16-18-9-8-12-20(27)15-18)29(25(23)30)21-13-6-3-7-14-21/h2-15H,16H2,1H3
InChIKeyNZHOIFLFGPGZAD-UHFFFAOYSA-N
XLogP7.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40914021
N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40913981
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium
CID 2460452
2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 51365553
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913944
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 2382619
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 24576575
2-benzylsulfanyl-5-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3793264
5-[(3,4-dichlorophenyl)methylsulfanyl]-11-methyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2269842
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one (CID 40913988) is 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3cccc(Cl)c3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NZHOIFLFGPGZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2OS2/c1-17-22(19-10-4-2-5-11-19)23-24(32-17)28-26(31-16-18-9-8-12-20(27)15-18)29(25(23)30)21-13-6-3-7-14-21/h2-15H,16H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.04 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40913988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).