5-(1-benzothiophen-5-yl)-13-(2-methylprop-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

C20H15N5OS2 — CID 54584890

IUPAC5-(1-benzothiophen-5-yl)-13-(2-methylprop-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=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12
InChIInChI=1S/C20H15N5OS2/c1-11(2)8-21-18-15-16-17(28-19(15)23-9-22-18)20(26)25(10-24-16)13-3-4-14-12(7-13)5-6-27-14/h3-7,9-10H,1,8H2,2H3,(H,21,22,23)
InChIKeyUJLTZVKIWIVYFJ-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.59
Rot. Bonds4

About 5-(1-benzothiophen-5-yl)-13-(2-methylprop-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-(1-benzothiophen-5-yl)-13-(2-methylprop-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 54584890) has the molecular formula C20H15N5OS2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 5-(1-benzothiophen-5-yl)-13-(2-methylprop-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-(1-benzothiophen-5-yl)-13-(2-methylprop-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 CID54584890
Molecular FormulaC20H15N5OS2
Molecular Weight405.51 g/mol
Exact Mass405.07
IUPAC Name5-(1-benzothiophen-5-yl)-13-(2-methylprop-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=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12
InChIInChI=1S/C20H15N5OS2/c1-11(2)8-21-18-15-16-17(28-19(15)23-9-22-18)20(26)25(10-24-16)13-3-4-14-12(7-13)5-6-27-14/h3-7,9-10H,1,8H2,2H3,(H,21,22,23)
InChIKeyUJLTZVKIWIVYFJ-UHFFFAOYSA-N
XLogP4.59
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(1-benzothiophen-5-yl)-13-(2-methylprop-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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Related Compounds

Pmid20346665C24
CID 46866191
Pmid20346665C27
CID 46866192
13-(Dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57559287
N-(4-{4-aminothieno[2,3-d]pyrimidin-5-yl}phenyl)benzamide
CID 25023775
3-(Methylamino)-11-(4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117434
3-(Cyclopropylamino)-11-(4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118817
3-(Dimethylamino)-11-(4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118818
3-(Ethylamino)-11-(4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118942
9-Amino-7-cyclopropyl-3-p-tolyl-3H-thieno[2,3-d:4,5-d'']dipyrimidin-4-one
CID 46886120
9-Amino-7-methyl-3-phenyl-3H-thieno[2,3-d:4,5-d'']dipyrimidin-4-one
CID 46886135
13-Amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886137
5-(4-Chlorophenyl)-13-(2-methylprop-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 54579958

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-5-yl)-13-(2-methylprop-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-(1-benzothiophen-5-yl)-13-(2-methylprop-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 54584890) is 5-(1-benzothiophen-5-yl)-13-(2-methylprop-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-(1-benzothiophen-5-yl)-13-(2-methylprop-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-(1-benzothiophen-5-yl)-13-(2-methylprop-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=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12.
What is the InChIKey of 5-(1-benzothiophen-5-yl)-13-(2-methylprop-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 UJLTZVKIWIVYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS2/c1-11(2)8-21-18-15-16-17(28-19(15)23-9-22-18)20(26)25(10-24-16)13-3-4-14-12(7-13)5-6-27-14/h3-7,9-10H,1,8H2,2H3,(H,21,22,23).
What are the key properties of 5-(1-benzothiophen-5-yl)-13-(2-methylprop-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-(1-benzothiophen-5-yl)-13-(2-methylprop-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 405.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-5-yl)-13-(2-methylprop-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 54584890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).