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

C20H23ClN2O2S2 — CID 7359984

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCCn1c(SCc2cccc(Cl)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H23ClN2O2S2/c1-4-25-10-6-9-23-19(24)17-13(2)14(3)27-18(17)22-20(23)26-12-15-7-5-8-16(21)11-15/h5,7-8,11H,4,6,9-10,12H2,1-3H3
InChIKeyXFNCVQCTWWZBGT-UHFFFAOYSA-N
MW423.00 g/mol
LogP5.45
Rot. Bonds8

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

2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7359984) has the molecular formula C20H23ClN2O2S2 and a molecular weight of 423.00 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID7359984
Molecular FormulaC20H23ClN2O2S2
Molecular Weight423.00 g/mol
Exact Mass422.09
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOCCCn1c(SCc2cccc(Cl)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H23ClN2O2S2/c1-4-25-10-6-9-23-19(24)17-13(2)14(3)27-18(17)22-20(23)26-12-15-7-5-8-16(21)11-15/h5,7-8,11H,4,6,9-10,12H2,1-3H3
InChIKeyXFNCVQCTWWZBGT-UHFFFAOYSA-N
XLogP5.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7359966
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 7738973
3-butyl-2-(2-ethoxyethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774378
ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195098
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 16542437
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411045
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7359967
ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
CID 46101819
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 3262352
N-cyclohexyl-2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2639502

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 7359984) is 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCOCCCn1c(SCc2cccc(Cl)c2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XFNCVQCTWWZBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S2/c1-4-25-10-6-9-23-19(24)17-13(2)14(3)27-18(17)22-20(23)26-12-15-7-5-8-16(21)11-15/h5,7-8,11H,4,6,9-10,12H2,1-3H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 423.00 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7359984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).