3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H27N3O3S2 — CID 2680466

IUPAC3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C24H27N3O3S2/c1-30-17-11-9-16(10-12-17)27-23(29)21-18-7-3-4-8-19(18)32-22(21)25-24(27)31-15-20(28)26-13-5-2-6-14-26/h9-12H,2-8,13-15H2,1H3
InChIKeyDEVWBEHSSQUCNX-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.44
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2680466) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2680466
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C24H27N3O3S2/c1-30-17-11-9-16(10-12-17)27-23(29)21-18-7-3-4-8-19(18)32-22(21)25-24(27)31-15-20(28)26-13-5-2-6-14-26/h9-12H,2-8,13-15H2,1H3
InChIKeyDEVWBEHSSQUCNX-UHFFFAOYSA-N
XLogP4.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1069499
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetonitrile
CID 3592667
butyl 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3610403
2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2434580
3-(2-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2458529
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
(2R)-2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]propanamide
CID 2545326
11-(4-methoxyphenyl)-10-(3-methylbutylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1352343
4-(3-methoxyphenyl)-5-phenacylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2364739

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2680466) is 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DEVWBEHSSQUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-30-17-11-9-16(10-12-17)27-23(29)21-18-7-3-4-8-19(18)32-22(21)25-24(27)31-15-20(28)26-13-5-2-6-14-26/h9-12H,2-8,13-15H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2680466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).