5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C19H18N2O3S — CID 5027363

IUPAC5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCc1cc2c(cc1-c1nc3sc4c(c3c(=O)[nH]1)CCCCC4)OCO2
InChIInChI=1S/C19H18N2O3S/c1-10-7-13-14(24-9-23-13)8-12(10)17-20-18(22)16-11-5-3-2-4-6-15(11)25-19(16)21-17/h7-8H,2-6,9H2,1H3,(H,20,21,22)
InChIKeyPMPWYHLBACHHEG-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.96
Rot. Bonds1

About 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 5027363) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID5027363
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCc1cc2c(cc1-c1nc3sc4c(c3c(=O)[nH]1)CCCCC4)OCO2
InChIInChI=1S/C19H18N2O3S/c1-10-7-13-14(24-9-23-13)8-12(10)17-20-18(22)16-11-5-3-2-4-6-15(11)25-19(16)21-17/h7-8H,2-6,9H2,1H3,(H,20,21,22)
InChIKeyPMPWYHLBACHHEG-UHFFFAOYSA-N
XLogP3.96
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-(6-oxo-1H-pyridazin-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830711
2-(1-methyltriazol-4-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830731
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 126830724
5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135964434
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
2-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxy-5-prop-2-enylphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23775449
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
2-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13121529

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 5027363) is 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is Cc1cc2c(cc1-c1nc3sc4c(c3c(=O)[nH]1)CCCCC4)OCO2.
What is the InChIKey of 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is PMPWYHLBACHHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-10-7-13-14(24-9-23-13)8-12(10)17-20-18(22)16-11-5-3-2-4-6-15(11)25-19(16)21-17/h7-8H,2-6,9H2,1H3,(H,20,21,22).
What are the key properties of 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 354.43 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 5027363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).