10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile

C21H5N3O3S — CID 140848285

IUPAC10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile
SMILES[C-]#[N+]c1cc2c(=O)oc(=O)c3cc(C#N)c4c5cc(C#N)ccc5sc1c4c23
InChIInChI=1S/C21H5N3O3S/c1-24-14-6-13-17-12(20(25)27-21(13)26)5-10(8-23)16-11-4-9(7-22)2-3-15(11)28-19(14)18(16)17/h2-6H
InChIKeyPMPBURFBLPFURR-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.41
Rot. Bonds

About 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile

10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile (PubChem CID 140848285) has the molecular formula C21H5N3O3S and a molecular weight of 379.36 g/mol. Its IUPAC name is 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile.

Molecular Properties

Compound Name10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile
PubChem CID140848285
Molecular FormulaC21H5N3O3S
Molecular Weight379.36 g/mol
Exact Mass379.01
IUPAC Name10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile
SMILES[C-]#[N+]c1cc2c(=O)oc(=O)c3cc(C#N)c4c5cc(C#N)ccc5sc1c4c23
InChIInChI=1S/C21H5N3O3S/c1-24-14-6-13-17-12(20(25)27-21(13)26)5-10(8-23)16-11-4-9(7-22)2-3-15(11)28-19(14)18(16)17/h2-6H
InChIKeyPMPBURFBLPFURR-UHFFFAOYSA-N
XLogP4.41
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile?
The IUPAC name of 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile (CID 140848285) is 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile.
What is the SMILES notation for 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile?
The canonical SMILES for 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile is [C-]#[N+]c1cc2c(=O)oc(=O)c3cc(C#N)c4c5cc(C#N)ccc5sc1c4c23.
What is the InChIKey of 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile?
The InChIKey is PMPBURFBLPFURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H5N3O3S/c1-24-14-6-13-17-12(20(25)27-21(13)26)5-10(8-23)16-11-4-9(7-22)2-3-15(11)28-19(14)18(16)17/h2-6H.
What are the key properties of 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile?
10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile has a molecular weight of 379.36 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile is sourced from PubChem (CID 140848285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).