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

C23H20Cl2N2OS2 — CID 126118901

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(-c3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C23H20Cl2N2OS2/c1-4-19-14(3)20-21(30-19)26-23(29-12-15-7-10-17(24)18(25)11-15)27(22(20)28)16-8-5-13(2)6-9-16/h5-11H,4,12H2,1-3H3
InChIKeyDZPQWHRLPSGURA-UHFFFAOYSA-N
MW475.47 g/mol
LogP7.23
Rot. Bonds5

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

2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 126118901) has the molecular formula C23H20Cl2N2OS2 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID126118901
Molecular FormulaC23H20Cl2N2OS2
Molecular Weight475.47 g/mol
Exact Mass474.04
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(-c3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C23H20Cl2N2OS2/c1-4-19-14(3)20-21(30-19)26-23(29-12-15-7-10-17(24)18(25)11-15)27(22(20)28)16-8-5-13(2)6-9-16/h5-11H,4,12H2,1-3H3
InChIKeyDZPQWHRLPSGURA-UHFFFAOYSA-N
XLogP7.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
N-(2,3-dichlorophenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119433
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621
N-(2,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126121674
N-(3,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118762
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126116014
6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18085493
2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126121170
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126118444
2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126119100
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 126118901) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(-c3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DZPQWHRLPSGURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2OS2/c1-4-19-14(3)20-21(30-19)26-23(29-12-15-7-10-17(24)18(25)11-15)27(22(20)28)16-8-5-13(2)6-9-16/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.47 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126118901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).