2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H24N4O2S2 — CID 43043916

IUPAC2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc(CC(C)C)no2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H24N4O2S2/c1-4-9-24-19(25)17-13-7-5-6-8-14(13)28-18(17)22-20(24)27-11-16-21-15(23-26-16)10-12(2)3/h4,12H,1,5-11H2,2-3H3
InChIKeyDCOCSUQTMXOACE-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.40
Rot. Bonds7

About 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 43043916) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID43043916
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc(CC(C)C)no2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H24N4O2S2/c1-4-9-24-19(25)17-13-7-5-6-8-14(13)28-18(17)22-20(24)27-11-16-21-15(23-26-16)10-12(2)3/h4,12H,1,5-11H2,2-3H3
InChIKeyDCOCSUQTMXOACE-UHFFFAOYSA-N
XLogP4.40
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55584302
2-(2-propan-2-yloxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112783202
3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8574844
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105
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
10-(naphthalen-1-ylmethylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4017977
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 18230924
(2R)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 2589893
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
3-ethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 31147486
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4303075
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2600926

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 43043916) is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nc(CC(C)C)no2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DCOCSUQTMXOACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-4-9-24-19(25)17-13-7-5-6-8-14(13)28-18(17)22-20(24)27-11-16-21-15(23-26-16)10-12(2)3/h4,12H,1,5-11H2,2-3H3.
What are the key properties of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 416.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43043916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).