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

C19H11N5OS2 — CID 54579959

IUPAC5-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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(-c4ccc5sccc5c4)cnc3c12
InChIInChI=1S/C19H11N5OS2/c1-2-6-20-17-14-15-16(27-18(14)22-9-21-17)19(25)24(10-23-15)12-3-4-13-11(8-12)5-7-26-13/h1,3-5,7-10H,6H2,(H,20,21,22)
InChIKeyGEABYMBFDXCSFH-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.65
Rot. Bonds3

About 5-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-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 54579959) has the molecular formula C19H11N5OS2 and a molecular weight of 389.47 g/mol. Its IUPAC name is 5-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54579959
Molecular FormulaC19H11N5OS2
Molecular Weight389.47 g/mol
Exact Mass389.04
IUPAC Name5-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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(-c4ccc5sccc5c4)cnc3c12
InChIInChI=1S/C19H11N5OS2/c1-2-6-20-17-14-15-16(27-18(14)22-9-21-17)19(25)24(10-23-15)12-3-4-13-11(8-12)5-7-26-13/h1,3-5,7-10H,6H2,(H,20,21,22)
InChIKeyGEABYMBFDXCSFH-UHFFFAOYSA-N
XLogP3.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54579959) is 5-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-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-(prop-2-ynylamino)-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(-c4ccc5sccc5c4)cnc3c12.
What is the InChIKey of 5-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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 GEABYMBFDXCSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N5OS2/c1-2-6-20-17-14-15-16(27-18(14)22-9-21-17)19(25)24(10-23-15)12-3-4-13-11(8-12)5-7-26-13/h1,3-5,7-10H,6H2,(H,20,21,22).
What are the key properties of 5-(1-benzothiophen-5-yl)-13-(prop-2-ynylamino)-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-(prop-2-ynylamino)-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 389.47 g/mol, XLogP of 3.65, 3 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-(prop-2-ynylamino)-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 54579959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).