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

C14H12ClFN2OS2 — CID 7197578

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIInChI=1S/C14H12ClFN2OS2/c1-18-13(19)12-11(5-6-20-12)17-14(18)21-7-8-9(15)3-2-4-10(8)16/h2-4H,5-7H2,1H3
InChIKeyIGQDDGBPQUBHFV-UHFFFAOYSA-N
MW342.85 g/mol
LogP3.51
Rot. Bonds3

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7197578) has the molecular formula C14H12ClFN2OS2 and a molecular weight of 342.85 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7197578
Molecular FormulaC14H12ClFN2OS2
Molecular Weight342.85 g/mol
Exact Mass342.01
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIInChI=1S/C14H12ClFN2OS2/c1-18-13(19)12-11(5-6-20-12)17-14(18)21-7-8-9(15)3-2-4-10(8)16/h2-4H,5-7H2,1H3
InChIKeyIGQDDGBPQUBHFV-UHFFFAOYSA-N
XLogP3.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((3-Chlorobenzyl)sulfanyl)-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486637
3-Ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197607
2-[(2-Chlorobenzyl)thio]-6-propylpyrimidin-4-ol
CID 135412241
2-((4-Chlorobenzyl)sulfanyl)-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486636
2-((2-Chlorobenzyl)sulfanyl)-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486638
2-[(2,4-dichlorobenzyl)sulfanyl]-3-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486640
1-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4612415
2-[(2-chloro-6-fluorobenzyl)thio]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135400712
4-[(2-chloro-6-fluoro-phenyl)methyl]-2-isopropylsulfanyl-1H-pyrimidin-6-one
CID 136504289
4-[(2-chloro-6-fluoro-phenyl)methyl]-2-propylsulfanyl-1H-pyrimidin-6-one
CID 136504290
4-[(2-chloro-6-fluoro-phenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504291
2-butylsulfanyl-4-[(2-chloro-6-fluoro-phenyl)methyl]-1H-pyrimidin-6-one
CID 136504292

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7197578) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is IGQDDGBPQUBHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS2/c1-18-13(19)12-11(5-6-20-12)17-14(18)21-7-8-9(15)3-2-4-10(8)16/h2-4H,5-7H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 342.85 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).