5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide

C13H10N2OS — CID 66869106

IUPAC5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide
SMILESNC(=O)c1ccc2c(c1)C=CC=C1SN=CC12
InChIInChI=1S/C13H10N2OS/c14-13(16)9-4-5-10-8(6-9)2-1-3-12-11(10)7-15-17-12/h1-7,11H,(H2,14,16)
InChIKeyKEPMQZDNMBJHDJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.51
Rot. Bonds1

About 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide

5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide (PubChem CID 66869106) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide.

Molecular Properties

Compound Name5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide
PubChem CID66869106
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide
SMILESNC(=O)c1ccc2c(c1)C=CC=C1SN=CC12
InChIInChI=1S/C13H10N2OS/c14-13(16)9-4-5-10-8(6-9)2-1-3-12-11(10)7-15-17-12/h1-7,11H,(H2,14,16)
InChIKeyKEPMQZDNMBJHDJ-UHFFFAOYSA-N
XLogP2.51
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide?
The IUPAC name of 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide (CID 66869106) is 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide.
What is the SMILES notation for 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide?
The canonical SMILES for 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide is NC(=O)c1ccc2c(c1)C=CC=C1SN=CC12.
What is the InChIKey of 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide?
The InChIKey is KEPMQZDNMBJHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c14-13(16)9-4-5-10-8(6-9)2-1-3-12-11(10)7-15-17-12/h1-7,11H,(H2,14,16).
What are the key properties of 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide?
5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide has a molecular weight of 242.30 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),3,6,8,11,13-hexaene-12-carboxamide is sourced from PubChem (CID 66869106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).