7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H31N3O3S2 — CID 24575700

IUPAC7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCOC(C)C2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C22H31N3O3S2/c1-13(2)10-25-21(27)19-16-6-5-14(3)9-17(16)30-20(19)23-22(25)29-12-18(26)24-7-8-28-15(4)11-24/h13-15H,5-12H2,1-4H3
InChIKeyZXAADDWGHQMROJ-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.58
Rot. Bonds5

About 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 24575700) has the molecular formula C22H31N3O3S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID24575700
Molecular FormulaC22H31N3O3S2
Molecular Weight449.64 g/mol
Exact Mass449.18
IUPAC Name7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCOC(C)C2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C22H31N3O3S2/c1-13(2)10-25-21(27)19-16-6-5-14(3)9-17(16)30-20(19)23-22(25)29-12-18(26)24-7-8-28-15(4)11-24/h13-15H,5-12H2,1-4H3
InChIKeyZXAADDWGHQMROJ-UHFFFAOYSA-N
XLogP3.58
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995877
(7S)-3-ethyl-7-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995880
N-cyclopropyl-2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7896346
2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7896316
2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7420360
N-[(2R)-butan-2-yl]-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7993041
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
N-(cyanomethyl)-2-[[7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 56570716
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40973323
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124838149
2-[[(7S)-7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7537168
(7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7168092

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 24575700) is 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)Cn1c(SCC(=O)N2CCOC(C)C2)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZXAADDWGHQMROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S2/c1-13(2)10-25-21(27)19-16-6-5-14(3)9-17(16)30-20(19)23-22(25)29-12-18(26)24-7-8-28-15(4)11-24/h13-15H,5-12H2,1-4H3.
What are the key properties of 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 449.64 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24575700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).