13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione

C18H16N4O6S — CID 56970983

IUPAC13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione
SMILESCOc1cc(C2c3c(nc[nH]c3=O)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C18H16N4O6S/c1-25-8-4-7(5-9(26-2)13(8)27-3)10-11-14(23)19-6-20-16(11)28-17-12(10)15(24)21-18(29)22-17/h4-6,10H,1-3H3,(H,19,20,23)(H2,21,22,24,29)
InChIKeyOHELYPJMCNRWLZ-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.83
Rot. Bonds4

About 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione

13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione (PubChem CID 56970983) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione.

Molecular Properties

Compound Name13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione
PubChem CID56970983
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione
SMILESCOc1cc(C2c3c(nc[nH]c3=O)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C18H16N4O6S/c1-25-8-4-7(5-9(26-2)13(8)27-3)10-11-14(23)19-6-20-16(11)28-17-12(10)15(24)21-18(29)22-17/h4-6,10H,1-3H3,(H,19,20,23)(H2,21,22,24,29)
InChIKeyOHELYPJMCNRWLZ-UHFFFAOYSA-N
XLogP1.83
TPSA131.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione?
The IUPAC name of 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione (CID 56970983) is 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione.
What is the SMILES notation for 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione?
The canonical SMILES for 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione is COc1cc(C2c3c(nc[nH]c3=O)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione?
The InChIKey is OHELYPJMCNRWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-25-8-4-7(5-9(26-2)13(8)27-3)10-11-14(23)19-6-20-16(11)28-17-12(10)15(24)21-18(29)22-17/h4-6,10H,1-3H3,(H,19,20,23)(H2,21,22,24,29).
What are the key properties of 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione?
13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione has a molecular weight of 416.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione is sourced from PubChem (CID 56970983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).