5-(1-benzofuran-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

C19H11N5O2S — CID 54583943

IUPAC5-(1-benzofuran-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(-c4ccc5occc5c4)cnc3c12
InChIInChI=1S/C19H11N5O2S/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)
InChIKeyPIFCEBFHXHBONI-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.18
Rot. Bonds3

About 5-(1-benzofuran-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-benzofuran-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 54583943) has the molecular formula C19H11N5O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 5-(1-benzofuran-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-benzofuran-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 CID54583943
Molecular FormulaC19H11N5O2S
Molecular Weight373.40 g/mol
Exact Mass373.06
IUPAC Name5-(1-benzofuran-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(-c4ccc5occc5c4)cnc3c12
InChIInChI=1S/C19H11N5O2S/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)
InChIKeyPIFCEBFHXHBONI-UHFFFAOYSA-N
XLogP3.18
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(1-benzofuran-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-benzofuran-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-benzofuran-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 54583943) is 5-(1-benzofuran-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-benzofuran-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-benzofuran-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(-c4ccc5occc5c4)cnc3c12.
What is the InChIKey of 5-(1-benzofuran-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 PIFCEBFHXHBONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N5O2S/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-benzofuran-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-benzofuran-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 373.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-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 54583943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).