3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H28F3N3O2S2 — CID 55996235

IUPAC3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(C)CCCn1c(SCCCOCC(F)(F)F)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H28F3N3O2S2/c1-25(2)9-5-10-26-18(27)16-14-7-3-4-8-15(14)30-17(16)24-19(26)29-12-6-11-28-13-20(21,22)23/h3-13H2,1-2H3
InChIKeyGAGLDNGDFAXJOX-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.35
Rot. Bonds10

About 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 55996235) has the molecular formula C20H28F3N3O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID55996235
Molecular FormulaC20H28F3N3O2S2
Molecular Weight463.59 g/mol
Exact Mass463.16
IUPAC Name3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(C)CCCn1c(SCCCOCC(F)(F)F)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H28F3N3O2S2/c1-25(2)9-5-10-26-18(27)16-14-7-3-4-8-15(14)30-17(16)24-19(26)29-12-6-11-28-13-20(21,22)23/h3-13H2,1-2H3
InChIKeyGAGLDNGDFAXJOX-UHFFFAOYSA-N
XLogP4.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55410242
5-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pentanenitrile
CID 112773782
methyl 2-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 55517538
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
CID 56529350
2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129008
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169041
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
CID 56507355
2-(2-chloroprop-2-enylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773788
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 55996235) is 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN(C)CCCn1c(SCCCOCC(F)(F)F)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GAGLDNGDFAXJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2S2/c1-25(2)9-5-10-26-18(27)16-14-7-3-4-8-15(14)30-17(16)24-19(26)29-12-6-11-28-13-20(21,22)23/h3-13H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 463.59 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55996235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).