5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H17ClN4O2S — CID 71837087

IUPAC5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1ccsc1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C21H17ClN4O2S/c22-16-4-2-1-3-14(16)17-10-19-23-18-11-25(20(27)9-13-6-8-29-12-13)7-5-15(18)21(28)26(19)24-17/h1-4,6,8,10,12,24H,5,7,9,11H2
InChIKeyJSLMRRYCQRPTIW-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.53
Rot. Bonds3

About 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 71837087) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID71837087
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1ccsc1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C21H17ClN4O2S/c22-16-4-2-1-3-14(16)17-10-19-23-18-11-25(20(27)9-13-6-8-29-12-13)7-5-15(18)21(28)26(19)24-17/h1-4,6,8,10,12,24H,5,7,9,11H2
InChIKeyJSLMRRYCQRPTIW-UHFFFAOYSA-N
XLogP3.53
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 71837087) is 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(Cc1ccsc1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1.
What is the InChIKey of 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is JSLMRRYCQRPTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-16-4-2-1-3-14(16)17-10-19-23-18-11-25(20(27)9-13-6-8-29-12-13)7-5-15(18)21(28)26(19)24-17/h1-4,6,8,10,12,24H,5,7,9,11H2.
What are the key properties of 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 424.91 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-12-(2-thiophen-3-ylacetyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 71837087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).