8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione

C19H18N4O6S — CID 91972896

IUPAC8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione
SMILESCOc1c(-c2c3sc(=O)[nH]c3nc3c2c(=O)[nH]n3C(C)C)cc2c(c1OC)OCO2
InChIInChI=1S/C19H18N4O6S/c1-7(2)23-17-11(18(24)22-23)10(15-16(20-17)21-19(25)30-15)8-5-9-13(29-6-28-9)14(27-4)12(8)26-3/h5,7H,6H2,1-4H3,(H,22,24)(H,20,21,25)
InChIKeyVYRWZIHVJMRFDC-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.62
Rot. Bonds4

About 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione

8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione (PubChem CID 91972896) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione.

Molecular Properties

Compound Name8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione
PubChem CID91972896
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione
SMILESCOc1c(-c2c3sc(=O)[nH]c3nc3c2c(=O)[nH]n3C(C)C)cc2c(c1OC)OCO2
InChIInChI=1S/C19H18N4O6S/c1-7(2)23-17-11(18(24)22-23)10(15-16(20-17)21-19(25)30-15)8-5-9-13(29-6-28-9)14(27-4)12(8)26-3/h5,7H,6H2,1-4H3,(H,22,24)(H,20,21,25)
InChIKeyVYRWZIHVJMRFDC-UHFFFAOYSA-N
XLogP2.62
TPSA120.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione?
The IUPAC name of 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione (CID 91972896) is 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione.
What is the SMILES notation for 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione?
The canonical SMILES for 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione is COc1c(-c2c3sc(=O)[nH]c3nc3c2c(=O)[nH]n3C(C)C)cc2c(c1OC)OCO2.
What is the InChIKey of 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione?
The InChIKey is VYRWZIHVJMRFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-7(2)23-17-11(18(24)22-23)10(15-16(20-17)21-19(25)30-15)8-5-9-13(29-6-28-9)14(27-4)12(8)26-3/h5,7H,6H2,1-4H3,(H,22,24)(H,20,21,25).
What are the key properties of 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione?
8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione has a molecular weight of 430.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione is sourced from PubChem (CID 91972896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).