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

C22H21N3O2S — CID 143160092

IUPAC13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCC#CCOc1ccnc2sc3c(=O)n(/C(C)=C/C=C(C)\C=C/C)cnc3c12
InChIInChI=1S/C22H21N3O2S/c1-5-7-13-27-17-11-12-23-21-18(17)19-20(28-21)22(26)25(14-24-19)16(4)10-9-15(3)8-6-2/h6,8-12,14H,13H2,1-4H3/b8-6-,15-9-,16-10+
InChIKeyVWNPHHFFMYCFDD-VYNTZLQDSA-N
MW391.50 g/mol
LogP4.79
Rot. Bonds5

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

13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143160092) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-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 Name13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143160092
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCC#CCOc1ccnc2sc3c(=O)n(/C(C)=C/C=C(C)\C=C/C)cnc3c12
InChIInChI=1S/C22H21N3O2S/c1-5-7-13-27-17-11-12-23-21-18(17)19-20(28-21)22(26)25(14-24-19)16(4)10-9-15(3)8-6-2/h6,8-12,14H,13H2,1-4H3/b8-6-,15-9-,16-10+
InChIKeyVWNPHHFFMYCFDD-VYNTZLQDSA-N
XLogP4.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.79
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'}

Analyze 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

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
5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-13-(propylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143487424
13-(methylamino)-5-[(3E,5Z)-nona-3,5-dien-4-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160095
10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one
CID 143488116
13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
CID 143160397
5-[(3,4-dichlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11553215
5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048499
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
[5-(4-methylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfinate
CID 143159718
13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160268
8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143488147
13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143487800

Frequently Asked Questions

What is the IUPAC name of 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-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 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143160092) is 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-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 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-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 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CC#CCOc1ccnc2sc3c(=O)n(/C(C)=C/C=C(C)\C=C/C)cnc3c12.
What is the InChIKey of 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-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 VWNPHHFFMYCFDD-VYNTZLQDSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-5-7-13-27-17-11-12-23-21-18(17)19-20(28-21)22(26)25(14-24-19)16(4)10-9-15(3)8-6-2/h6,8-12,14H,13H2,1-4H3/b8-6-,15-9-,16-10+.
What are the key properties of 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-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 391.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-but-2-ynoxy-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-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 143160092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).