7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H28N4O3S2 — CID 46529966

IUPAC7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCc1noc(CSc2nc3sc4c(c3c(=O)n2CC2CCCO2)CCC(C)C4)n1
InChIInChI=1S/C22H28N4O3S2/c1-3-5-17-23-18(29-25-17)12-30-22-24-20-19(15-8-7-13(2)10-16(15)31-20)21(27)26(22)11-14-6-4-9-28-14/h13-14H,3-12H2,1-2H3
InChIKeyXSGMMORRIDHXPK-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.39
Rot. Bonds7

About 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46529966) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID46529966
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCc1noc(CSc2nc3sc4c(c3c(=O)n2CC2CCCO2)CCC(C)C4)n1
InChIInChI=1S/C22H28N4O3S2/c1-3-5-17-23-18(29-25-17)12-30-22-24-20-19(15-8-7-13(2)10-16(15)31-20)21(27)26(22)11-14-6-4-9-28-14/h13-14H,3-12H2,1-2H3
InChIKeyXSGMMORRIDHXPK-UHFFFAOYSA-N
XLogP4.39
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24651666
(7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823813
(7S)-2-(2-ethoxyethylsulfanyl)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823783
7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112782967
(7R)-7-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[[(3S)-oxolan-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 52504644
4-[[(7S)-7-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 7823771
3-[2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one
CID 42885468
(7S)-7-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823820
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8955732
2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 42977063
10-(oxan-2-ylmethylsulfanyl)-11-(oxolan-2-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42976716
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 60564931

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46529966) is 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCc1noc(CSc2nc3sc4c(c3c(=O)n2CC2CCCO2)CCC(C)C4)n1.
What is the InChIKey of 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XSGMMORRIDHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-3-5-17-23-18(29-25-17)12-30-22-24-20-19(15-8-7-13(2)10-16(15)31-20)21(27)26(22)11-14-6-4-9-28-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 460.63 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46529966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).