5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C19H17N3O2S — CID 143160589

IUPAC5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCOc1ccnc2sc3c(=O)n(C(/C=C\CC)=C/C)cnc3c12
InChIInChI=1S/C19H17N3O2S/c1-4-7-8-13(6-3)22-12-21-16-15-14(24-11-5-2)9-10-20-18(15)25-17(16)19(22)23/h2,6-10,12H,4,11H2,1,3H3/b8-7-,13-6+
InChIKeyCUDDNWQIBFVWIR-ZUKYEBQOSA-N
MW351.43 g/mol
LogP3.85
Rot. Bonds5

About 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143160589) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143160589
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCOc1ccnc2sc3c(=O)n(C(/C=C\CC)=C/C)cnc3c12
InChIInChI=1S/C19H17N3O2S/c1-4-7-8-13(6-3)22-12-21-16-15-14(24-11-5-2)9-10-20-18(15)25-17(16)19(22)23/h2,6-10,12H,4,11H2,1,3H3/b8-7-,13-6+
InChIKeyCUDDNWQIBFVWIR-ZUKYEBQOSA-N
XLogP3.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143160589) is 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C#CCOc1ccnc2sc3c(=O)n(C(/C=C\CC)=C/C)cnc3c12.
What is the InChIKey of 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is CUDDNWQIBFVWIR-ZUKYEBQOSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-4-7-8-13(6-3)22-12-21-16-15-14(24-11-5-2)9-10-20-18(15)25-17(16)19(22)23/h2,6-10,12H,4,11H2,1,3H3/b8-7-,13-6+.
What are the key properties of 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 351.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143160589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).