3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H18N2O3S — CID 10450067

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1c2c(sc3c2CCCC3)NCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3S/c21-18-16-12-3-1-2-4-15(12)24-17(16)19-9-20(18)8-11-5-6-13-14(7-11)23-10-22-13/h5-7,19H,1-4,8-10H2
InChIKeySLNAUBBPJVGNNL-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.38
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10450067) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10450067
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1c2c(sc3c2CCCC3)NCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3S/c21-18-16-12-3-1-2-4-15(12)24-17(16)19-9-20(18)8-11-5-6-13-14(7-11)23-10-22-13/h5-7,19H,1-4,8-10H2
InChIKeySLNAUBBPJVGNNL-UHFFFAOYSA-N
XLogP3.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10267050
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
2-(1,3-benzodioxol-5-ylmethyl)-8-hydroxy-6-methyl-3,4-dihydro-2,6-naphthyridine-1,7-dione
CID 151848895
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199726
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10450067) is 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1c2c(sc3c2CCCC3)NCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SLNAUBBPJVGNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-18-16-12-3-1-2-4-15(12)24-17(16)19-9-20(18)8-11-5-6-13-14(7-11)23-10-22-13/h5-7,19H,1-4,8-10H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 342.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10450067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).