2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H14ClFN2OS2 — CID 7250320

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCc3c(F)cccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14ClFN2OS2/c1-8-9(2)23-16-14(8)15(21)19-13(20-16)7-22-6-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyHKMYANOJUCXTKP-UHFFFAOYSA-N
MW368.89 g/mol
LogP4.83
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7250320) has the molecular formula C16H14ClFN2OS2 and a molecular weight of 368.89 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7250320
Molecular FormulaC16H14ClFN2OS2
Molecular Weight368.89 g/mol
Exact Mass368.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSCc3c(F)cccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14ClFN2OS2/c1-8-9(2)23-16-14(8)15(21)19-13(20-16)7-22-6-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3,(H,19,20,21)
InChIKeyHKMYANOJUCXTKP-UHFFFAOYSA-N
XLogP4.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
2-[[(1S)-1-(2-chlorophenyl)ethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250435
2-[(5-chloroquinolin-8-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 38867322
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250215
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250379
5,6-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7588785
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250194
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35971031
N-(2-chloro-3-pyridinyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250157
2-[(3-hydroxyphenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 104590614

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7250320) is 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSCc3c(F)cccc3Cl)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HKMYANOJUCXTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2OS2/c1-8-9(2)23-16-14(8)15(21)19-13(20-16)7-22-6-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.89 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7250320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).