3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H23N3O2S2 — CID 1129284

IUPAC3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(SCCN2CCOCC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H23N3O2S2/c1-19-16(21)14-12-4-2-3-5-13(12)24-15(14)18-17(19)23-11-8-20-6-9-22-10-7-20/h2-11H2,1H3
InChIKeyCXHNCXLWZGSJJU-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.30
Rot. Bonds4

About 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1129284) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1129284
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(SCCN2CCOCC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H23N3O2S2/c1-19-16(21)14-12-4-2-3-5-13(12)24-15(14)18-17(19)23-11-8-20-6-9-22-10-7-20/h2-11H2,1H3
InChIKeyCXHNCXLWZGSJJU-UHFFFAOYSA-N
XLogP2.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5,6-dimethyl-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 674097
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
ethyl 12-oxo-1,2,3,4,7,9,10,12-octahydro-8H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidine-7-carboxylate
CID 2830700
(1)Benzothieno(2,3-d)pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-(4-morpholinylmethyl)-
CID 210054
3-(2-hydroxyethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2793577
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2247876
3-allyl-2-{[2-(4-morpholinyl)-2-oxoethyl]thio}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1123742
3-(2-Methylprop-2-enyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1130142
1,2,3,4,7,8,9,10-Octahydro-12H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidin-12-one
CID 621369
2-(Cinnamylthio)-3-ME-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 1632791
ethyl (4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetate
CID 341388
3-Methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 649357

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1129284) is 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1c(SCCN2CCOCC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CXHNCXLWZGSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-19-16(21)14-12-4-2-3-5-13(12)24-15(14)18-17(19)23-11-8-20-6-9-22-10-7-20/h2-11H2,1H3.
What are the key properties of 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 365.52 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1129284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).