12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine

C13H13N3O3S — CID 160999741

About 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine

12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine (PubChem CID 160999741) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine.

Molecular Properties

• Compound Name: 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
• PubChem CID: 160999741
• Molecular Formula: C13H13N3O3S
• Molecular Weight: 291.33 g/mol
• Exact Mass: 291.07
• IUPAC Name: 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
• SMILES: C#CCN.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3
• InChI: InChI=1S/C10H8N2O3S.C3H5N/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;1-2-3-4/h1-3H2,(H,14,15)(H,11,12,13);1H,3-4H2
• InChIKey: TVSAUMVQLUVFOW-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 109.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.33
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine?

The IUPAC name of 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine (CID 160999741) is 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine.

What is the SMILES notation for 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine?

The canonical SMILES for 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine is C#CCN.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3.

What is the InChIKey of 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine?

The InChIKey is TVSAUMVQLUVFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S.C3H5N/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;1-2-3-4/h1-3H2,(H,14,15)(H,11,12,13);1H,3-4H2.

What are the key properties of 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine?

12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine has a molecular weight of 291.33 g/mol, XLogP of 0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine is sourced from PubChem (CID 160999741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).