12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C15H14N4O2S — CID 87052406

IUPAC12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(C(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)s1
InChIInChI=1S/C15H14N4O2S/c1-9-2-3-12(22-9)15(21)18-7-5-10-11(8-18)17-13-4-6-16-19(13)14(10)20/h2-4,6,16H,5,7-8H2,1H3
InChIKeyFUOSQYBEYMJARY-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.59
Rot. Bonds1

About 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052406) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052406
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(C(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)s1
InChIInChI=1S/C15H14N4O2S/c1-9-2-3-12(22-9)15(21)18-7-5-10-11(8-18)17-13-4-6-16-19(13)14(10)20/h2-4,6,16H,5,7-8H2,1H3
InChIKeyFUOSQYBEYMJARY-UHFFFAOYSA-N
XLogP1.59
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052406) is 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccc(C(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)s1.
What is the InChIKey of 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is FUOSQYBEYMJARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-9-2-3-12(22-9)15(21)18-7-5-10-11(8-18)17-13-4-6-16-19(13)14(10)20/h2-4,6,16H,5,7-8H2,1H3.
What are the key properties of 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 314.37 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).