5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C17H12BrN5OS — CID 23634323

IUPAC5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=CCNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIInChI=1S/C17H12BrN5OS/c1-2-7-19-15-12-13-14(25-16(12)21-8-20-15)17(24)23(9-22-13)11-5-3-10(18)4-6-11/h2-6,8-9H,1,7H2,(H,19,20,21)
InChIKeyDONYACLROXFZDE-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.75
Rot. Bonds4

About 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 23634323) has the molecular formula C17H12BrN5OS and a molecular weight of 414.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID23634323
Molecular FormulaC17H12BrN5OS
Molecular Weight414.29 g/mol
Exact Mass412.99
IUPAC Name5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=CCNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIInChI=1S/C17H12BrN5OS/c1-2-7-19-15-12-13-14(25-16(12)21-8-20-15)17(24)23(9-22-13)11-5-3-10(18)4-6-11/h2-6,8-9H,1,7H2,(H,19,20,21)
InChIKeyDONYACLROXFZDE-UHFFFAOYSA-N
XLogP3.75
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 23634323) is 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=CCNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12.
What is the InChIKey of 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is DONYACLROXFZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5OS/c1-2-7-19-15-12-13-14(25-16(12)21-8-20-15)17(24)23(9-22-13)11-5-3-10(18)4-6-11/h2-6,8-9H,1,7H2,(H,19,20,21).
What are the key properties of 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 414.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 23634323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).