2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C17H16Cl2N2OS2 — CID 3262352

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H16Cl2N2OS2/c1-4-21-16(22)14-9(2)10(3)24-15(14)20-17(21)23-8-11-12(18)6-5-7-13(11)19/h5-7H,4,8H2,1-3H3
InChIKeyANNMGJFJEVQTQX-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.69
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3262352) has the molecular formula C17H16Cl2N2OS2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID3262352
Molecular FormulaC17H16Cl2N2OS2
Molecular Weight399.37 g/mol
Exact Mass398.01
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H16Cl2N2OS2/c1-4-21-16(22)14-9(2)10(3)24-15(14)20-17(21)23-8-11-12(18)6-5-7-13(11)19/h5-7H,4,8H2,1-3H3
InChIKeyANNMGJFJEVQTQX-UHFFFAOYSA-N
XLogP5.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
3-ethyl-5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2491927
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31132776
3-ethyl-2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 134003676
3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38855408
3-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 111537016
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7359984
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
3-ethyl-5,6-dimethyl-2-(2-propan-2-yloxyethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 84602912

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 3262352) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCn1c(SCc2c(Cl)cccc2Cl)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ANNMGJFJEVQTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2OS2/c1-4-21-16(22)14-9(2)10(3)24-15(14)20-17(21)23-8-11-12(18)6-5-7-13(11)19/h5-7H,4,8H2,1-3H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.37 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3262352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).