8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide

C14H12N4O2S — CID 54083772

IUPAC8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide
SMILESC#CCNC(=O)c1ncn2c1CN(C)C(=O)c1sccc1-2
InChIInChI=1S/C14H12N4O2S/c1-3-5-15-13(19)11-10-7-17(2)14(20)12-9(4-6-21-12)18(10)8-16-11/h1,4,6,8H,5,7H2,2H3,(H,15,19)
InChIKeyMOYSXGNLBLNNTH-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.88
Rot. Bonds2

About 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide

8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide (PubChem CID 54083772) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide.

Molecular Properties

Compound Name8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide
PubChem CID54083772
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide
SMILESC#CCNC(=O)c1ncn2c1CN(C)C(=O)c1sccc1-2
InChIInChI=1S/C14H12N4O2S/c1-3-5-15-13(19)11-10-7-17(2)14(20)12-9(4-6-21-12)18(10)8-16-11/h1,4,6,8H,5,7H2,2H3,(H,15,19)
InChIKeyMOYSXGNLBLNNTH-UHFFFAOYSA-N
XLogP0.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide?
The IUPAC name of 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide (CID 54083772) is 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide.
What is the SMILES notation for 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide?
The canonical SMILES for 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide is C#CCNC(=O)c1ncn2c1CN(C)C(=O)c1sccc1-2.
What is the InChIKey of 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide?
The InChIKey is MOYSXGNLBLNNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-3-5-15-13(19)11-10-7-17(2)14(20)12-9(4-6-21-12)18(10)8-16-11/h1,4,6,8H,5,7H2,2H3,(H,15,19).
What are the key properties of 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide?
8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-oxo-N-prop-2-ynyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxamide is sourced from PubChem (CID 54083772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).