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

C21H17ClN4O2S — CID 53183912

IUPAC5-(2-chlorophenyl)-12-(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(-c5ccccc5Cl)[nH]n4c3=O)C2)s1
InChIInChI=1S/C21H17ClN4O2S/c1-12-6-7-18(29-12)21(28)25-9-8-14-17(11-25)23-19-10-16(24-26(19)20(14)27)13-4-2-3-5-15(13)22/h2-7,10,24H,8-9,11H2,1H3
InChIKeySQGLXHFFWCCHRB-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.91
Rot. Bonds2

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

5-(2-chlorophenyl)-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 53183912) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-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 Name5-(2-chlorophenyl)-12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183912
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name5-(2-chlorophenyl)-12-(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(-c5ccccc5Cl)[nH]n4c3=O)C2)s1
InChIInChI=1S/C21H17ClN4O2S/c1-12-6-7-18(29-12)21(28)25-9-8-14-17(11-25)23-19-10-16(24-26(19)20(14)27)13-4-2-3-5-15(13)22/h2-7,10,24H,8-9,11H2,1H3
InChIKeySQGLXHFFWCCHRB-UHFFFAOYSA-N
XLogP3.91
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-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 5-(2-chlorophenyl)-12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183912) is 5-(2-chlorophenyl)-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 5-(2-chlorophenyl)-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 5-(2-chlorophenyl)-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(-c5ccccc5Cl)[nH]n4c3=O)C2)s1.
What is the InChIKey of 5-(2-chlorophenyl)-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 SQGLXHFFWCCHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-12-6-7-18(29-12)21(28)25-9-8-14-17(11-25)23-19-10-16(24-26(19)20(14)27)13-4-2-3-5-15(13)22/h2-7,10,24H,8-9,11H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-12-(5-methylthiophene-2-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-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 424.91 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-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 53183912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).