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

C20H15ClN4O2S — CID 53183916

IUPAC5-(2-chlorophenyl)-12-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccsc1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C20H15ClN4O2S/c21-15-4-2-1-3-13(15)16-9-18-22-17-10-24(19(26)12-6-8-28-11-12)7-5-14(17)20(27)25(18)23-16/h1-4,6,8-9,11,23H,5,7,10H2
InChIKeyMUGPAJRRCQXQQH-UHFFFAOYSA-N
MW410.89 g/mol
LogP3.60
Rot. Bonds2

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

5-(2-chlorophenyl)-12-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183916) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-(thiophene-3-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-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183916
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name5-(2-chlorophenyl)-12-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccsc1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C20H15ClN4O2S/c21-15-4-2-1-3-13(15)16-9-18-22-17-10-24(19(26)12-6-8-28-11-12)7-5-14(17)20(27)25(18)23-16/h1-4,6,8-9,11,23H,5,7,10H2
InChIKeyMUGPAJRRCQXQQH-UHFFFAOYSA-N
XLogP3.60
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Benzyl-11-thiophen-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 44454553
2-phenyl-6-{[5-(trifluoromethyl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183875
2-phenyl-7-{[5-(trifluoromethyl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184047
7-(5-Chlorothiophene-2-carbonyl)-2-(4-fluorophenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136338986
6-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylcarbonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052442
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-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylcarbonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183876
2-(2-chlorophenyl)-6-[(5-methyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183912
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-(2-thienylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184118
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-(thiophene-3-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-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183916) is 5-(2-chlorophenyl)-12-(thiophene-3-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-(thiophene-3-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-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1ccsc1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1.
What is the InChIKey of 5-(2-chlorophenyl)-12-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is MUGPAJRRCQXQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c21-15-4-2-1-3-13(15)16-9-18-22-17-10-24(19(26)12-6-8-28-11-12)7-5-14(17)20(27)25(18)23-16/h1-4,6,8-9,11,23H,5,7,10H2.
What are the key properties of 5-(2-chlorophenyl)-12-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 410.89 g/mol, XLogP of 3.60, 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-(thiophene-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).