4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C18H16N2O3S — CID 4811404

IUPAC4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1CCc2c(sc3ncnc(Oc4ccc5c(c4)OCO5)c23)C1
InChIInChI=1S/C18H16N2O3S/c1-10-2-4-12-15(6-10)24-18-16(12)17(19-8-20-18)23-11-3-5-13-14(7-11)22-9-21-13/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyJHBGBRLCPBLENH-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.34
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 4811404) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID4811404
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1CCc2c(sc3ncnc(Oc4ccc5c(c4)OCO5)c23)C1
InChIInChI=1S/C18H16N2O3S/c1-10-2-4-12-15(6-10)24-18-16(12)17(19-8-20-18)23-11-3-5-13-14(7-11)22-9-21-13/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyJHBGBRLCPBLENH-UHFFFAOYSA-N
XLogP4.34
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

7-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
CID 1039337
7-methyl-4-(4-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 75412790
methyl 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzoate
CID 2686554
(7R)-4-[4-(2-methoxyethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9112340
methyl 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]benzoate
CID 18206494
1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
CID 2484105
methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
CID 2428317
(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2103006
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366332
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7831232

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 4811404) is 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC1CCc2c(sc3ncnc(Oc4ccc5c(c4)OCO5)c23)C1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JHBGBRLCPBLENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-2-4-12-15(6-10)24-18-16(12)17(19-8-20-18)23-11-3-5-13-14(7-11)22-9-21-13/h3,5,7-8,10H,2,4,6,9H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 340.40 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 4811404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).