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

C15H11F3N4O2S — CID 87052441

IUPAC12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccc(C(F)(F)F)s1)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)11-2-1-10(25-11)14(24)21-6-4-8-9(7-21)20-12-3-5-19-22(12)13(8)23/h1-3,5,19H,4,6-7H2
InChIKeyBDOBMASPNRFGJR-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.30
Rot. Bonds1

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

12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052441) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is 12-[5-(trifluoromethyl)thiophene-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-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052441
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC Name12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccc(C(F)(F)F)s1)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)11-2-1-10(25-11)14(24)21-6-4-8-9(7-21)20-12-3-5-19-22(12)13(8)23/h1-3,5,19H,4,6-7H2
InChIKeyBDOBMASPNRFGJR-UHFFFAOYSA-N
XLogP2.30
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[5-(trifluoromethyl)thiophene-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-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052441) is 12-[5-(trifluoromethyl)thiophene-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-(trifluoromethyl)thiophene-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-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1ccc(C(F)(F)F)s1)N1CCc2c(nc3cc[nH]n3c2=O)C1.
What is the InChIKey of 12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is BDOBMASPNRFGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c16-15(17,18)11-2-1-10(25-11)14(24)21-6-4-8-9(7-21)20-12-3-5-19-22(12)13(8)23/h1-3,5,19H,4,6-7H2.
What are the key properties of 12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[5-(trifluoromethyl)thiophene-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 368.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(trifluoromethyl)thiophene-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 87052441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).