7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile

C22H7N5O3S — CID 71113579

IUPAC7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile
SMILESN#Cc1nc2c3ccc4c5c(ccc(c(=O)n2c1C#N)c53)C(=O)N(c1cccs1)C4=O
InChIInChI=1S/C22H7N5O3S/c23-8-14-15(9-24)26-19(25-14)10-3-4-12-18-13(6-5-11(17(10)18)20(26)28)22(30)27(21(12)29)16-2-1-7-31-16/h1-7H
InChIKeyOKDUUGOHQQSKNG-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.04
Rot. Bonds1

About 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile

7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile (PubChem CID 71113579) has the molecular formula C22H7N5O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile.

Molecular Properties

Compound Name7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile
PubChem CID71113579
Molecular FormulaC22H7N5O3S
Molecular Weight421.40 g/mol
Exact Mass421.03
IUPAC Name7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile
SMILESN#Cc1nc2c3ccc4c5c(ccc(c(=O)n2c1C#N)c53)C(=O)N(c1cccs1)C4=O
InChIInChI=1S/C22H7N5O3S/c23-8-14-15(9-24)26-19(25-14)10-3-4-12-18-13(6-5-11(17(10)18)20(26)28)22(30)27(21(12)29)16-2-1-7-31-16/h1-7H
InChIKeyOKDUUGOHQQSKNG-UHFFFAOYSA-N
XLogP3.04
TPSA119.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile?
The IUPAC name of 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile (CID 71113579) is 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile.
What is the SMILES notation for 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile?
The canonical SMILES for 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile is N#Cc1nc2c3ccc4c5c(ccc(c(=O)n2c1C#N)c53)C(=O)N(c1cccs1)C4=O.
What is the InChIKey of 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile?
The InChIKey is OKDUUGOHQQSKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H7N5O3S/c23-8-14-15(9-24)26-19(25-14)10-3-4-12-18-13(6-5-11(17(10)18)20(26)28)22(30)27(21(12)29)16-2-1-7-31-16/h1-7H.
What are the key properties of 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile?
7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile has a molecular weight of 421.40 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,14-trioxo-13-thiophen-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-4,5-dicarbonitrile is sourced from PubChem (CID 71113579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).