3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H18N4O2S2 — CID 39340955

IUPAC3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=C(C)CSc1nnc(Cn2cnc3sc4c(c3c2=O)CCCC4)o1
InChIInChI=1S/C17H18N4O2S2/c1-10(2)8-24-17-20-19-13(23-17)7-21-9-18-15-14(16(21)22)11-5-3-4-6-12(11)25-15/h9H,1,3-8H2,2H3
InChIKeyJZTACNQSGWTCIS-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.44
Rot. Bonds5

About 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 39340955) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID39340955
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=C(C)CSc1nnc(Cn2cnc3sc4c(c3c2=O)CCCC4)o1
InChIInChI=1S/C17H18N4O2S2/c1-10(2)8-24-17-20-19-13(23-17)7-21-9-18-15-14(16(21)22)11-5-3-4-6-12(11)25-15/h9H,1,3-8H2,2H3
InChIKeyJZTACNQSGWTCIS-UHFFFAOYSA-N
XLogP3.44
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

11-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16764800
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 75402578
3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10687172
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
4-[(3-methylpyrazin-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 146137280
2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18776313
3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875616
11-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 19245035
3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9353647

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 39340955) is 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=C(C)CSc1nnc(Cn2cnc3sc4c(c3c2=O)CCCC4)o1.
What is the InChIKey of 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JZTACNQSGWTCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c1-10(2)8-24-17-20-19-13(23-17)7-21-9-18-15-14(16(21)22)11-5-3-4-6-12(11)25-15/h9H,1,3-8H2,2H3.
What are the key properties of 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 374.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39340955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).