(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C20H18N2O3S — CID 7514626

IUPAC(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O3S/c1-11-12(2)26-19-17(11)20(23)22-6-5-14(18(22)21-19)9-13-3-4-15-16(10-13)25-8-7-24-15/h3-4,9-10H,5-8H2,1-2H3/b14-9-
InChIKeySKIKTSFMRXSXOX-ZROIWOOFSA-N
MW366.44 g/mol
LogP3.79
Rot. Bonds1

About (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 7514626) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID7514626
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O3S/c1-11-12(2)26-19-17(11)20(23)22-6-5-14(18(22)21-19)9-13-3-4-15-16(10-13)25-8-7-24-15/h3-4,9-10H,5-8H2,1-2H3/b14-9-
InChIKeySKIKTSFMRXSXOX-ZROIWOOFSA-N
XLogP3.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 7514626) is (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is SKIKTSFMRXSXOX-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-11-12(2)26-19-17(11)20(23)22-6-5-14(18(22)21-19)9-13-3-4-15-16(10-13)25-8-7-24-15/h3-4,9-10H,5-8H2,1-2H3/b14-9-.
What are the key properties of (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 366.44 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 7514626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).