2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H17FN2OS2 — CID 2155216

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C20H17FN2OS2/c1-13-2-8-16(9-3-13)23-19(24)18-17(10-11-25-18)22-20(23)26-12-14-4-6-15(21)7-5-14/h2-9H,10-12H2,1H3
InChIKeyNVTATZJRWPQOCD-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.62
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155216) has the molecular formula C20H17FN2OS2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155216
Molecular FormulaC20H17FN2OS2
Molecular Weight384.50 g/mol
Exact Mass384.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C20H17FN2OS2/c1-13-2-8-16(9-3-13)23-19(24)18-17(10-11-25-18)22-20(23)26-12-14-4-6-15(21)7-5-14/h2-9H,10-12H2,1H3
InChIKeyNVTATZJRWPQOCD-UHFFFAOYSA-N
XLogP4.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

BC11-38
CID 2052828
2-Butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155145
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 71600975
3-(4-Methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052838
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
{[3-(3,4-Dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3603377
(2Z,5Z)-5-benzylidene-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1592196
(Z,Z)-5-(4-Dimethylamino-benzylidene)-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46236930
N-(4-methylphenyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)thio]acetamide
CID 135408881
2-(methylthio)-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756732
2-(methylthio)-3-(p-tolyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756741

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155216) is 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is NVTATZJRWPQOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2OS2/c1-13-2-8-16(9-3-13)23-19(24)18-17(10-11-25-18)22-20(23)26-12-14-4-6-15(21)7-5-14/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 384.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).