11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C14H11ClN4O2S — CID 53183987

IUPAC11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccc(Cl)s1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C14H11ClN4O2S/c15-11-2-1-10(22-11)14(21)18-6-4-9-8(7-18)13(20)19-12(17-9)3-5-16-19/h1-3,5,16H,4,6-7H2
InChIKeyVWJXBTBWEKPTFS-UHFFFAOYSA-N
MW334.79 g/mol
LogP1.94
Rot. Bonds1

About 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183987) has the molecular formula C14H11ClN4O2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183987
Molecular FormulaC14H11ClN4O2S
Molecular Weight334.79 g/mol
Exact Mass334.03
IUPAC Name11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccc(Cl)s1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C14H11ClN4O2S/c15-11-2-1-10(22-11)14(21)18-6-4-9-8(7-18)13(20)19-12(17-9)3-5-16-19/h1-3,5,16H,4,6-7H2
InChIKeyVWJXBTBWEKPTFS-UHFFFAOYSA-N
XLogP1.94
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183987) is 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1ccc(Cl)s1)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is VWJXBTBWEKPTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2S/c15-11-2-1-10(22-11)14(21)18-6-4-9-8(7-18)13(20)19-12(17-9)3-5-16-19/h1-3,5,16H,4,6-7H2.
What are the key properties of 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 334.79 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-chlorothiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).