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

C19H15ClN4O3S2 — CID 53184118

IUPAC5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CCN(S(=O)(=O)c1cccs1)C2
InChIInChI=1S/C19H15ClN4O3S2/c20-14-5-2-1-4-12(14)16-10-17-21-15-7-8-23(11-13(15)19(25)24(17)22-16)29(26,27)18-6-3-9-28-18/h1-6,9-10,22H,7-8,11H2
InChIKeyRPTQKTOSEZBOLD-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.15
Rot. Bonds3

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

5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184118) has the molecular formula C19H15ClN4O3S2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184118
Molecular FormulaC19H15ClN4O3S2
Molecular Weight446.94 g/mol
Exact Mass446.03
IUPAC Name5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CCN(S(=O)(=O)c1cccs1)C2
InChIInChI=1S/C19H15ClN4O3S2/c20-14-5-2-1-4-12(14)16-10-17-21-15-7-8-23(11-13(15)19(25)24(17)22-16)29(26,27)18-6-3-9-28-18/h1-6,9-10,22H,7-8,11H2
InChIKeyRPTQKTOSEZBOLD-UHFFFAOYSA-N
XLogP3.15
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-6-(3-thienylcarbonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183916
2-(2-chlorophenyl)-7-[2-(2-thienyl)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184084
2-phenyl-6-(2-thienylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183896
7-[(2-chlorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184069
2-phenyl-7-(2-thienylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184070
7-[(3-chlorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184071
2-(2-chlorophenyl)-7-[2-(3-thienyl)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184088
2-(2-chlorophenyl)-7-(3-thienylcarbonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184092
2-(2-chlorophenyl)-7-(phenylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184117
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
2-(2-chlorophenyl)-6-[2-(2-thienyl)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052478
N-Methyl-N-[2-oxo-2-(9-oxo-2-phenyl-1,5,6,9-tetrahydropyrazolo[1,5-A]pyrido[4,3-D]pyrimidin-7(8H)-YL)ethyl]-2-thiophenesulfonamide
CID 87052584

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184118) is 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CCN(S(=O)(=O)c1cccs1)C2.
What is the InChIKey of 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is RPTQKTOSEZBOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S2/c20-14-5-2-1-4-12(14)16-10-17-21-15-7-8-23(11-13(15)19(25)24(17)22-16)29(26,27)18-6-3-9-28-18/h1-6,9-10,22H,7-8,11H2.
What are the key properties of 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 446.94 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-11-thiophen-2-ylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).