(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C27H20ClN7S2 — CID 135290603

IUPAC(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc(C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4ccccn4)c3C)-n3c(C)nnc32)s1
InChIInChI=1S/C27H20ClN7S2/c1-15-22(12-11-20-6-4-5-13-29-20)37-27-24(15)25(18-7-9-19(28)10-8-18)30-21(14-23-33-32-17(3)36-23)26-34-31-16(2)35(26)27/h4-10,13,21H,14H2,1-3H3/t21-/m0/s1
InChIKeyCHPXNJAOCXWQFL-NRFANRHFSA-N
MW542.09 g/mol
LogP5.69
Rot. Bonds3

About (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 135290603) has the molecular formula C27H20ClN7S2 and a molecular weight of 542.09 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID135290603
Molecular FormulaC27H20ClN7S2
Molecular Weight542.09 g/mol
Exact Mass541.09
IUPAC Name(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc(C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4ccccn4)c3C)-n3c(C)nnc32)s1
InChIInChI=1S/C27H20ClN7S2/c1-15-22(12-11-20-6-4-5-13-29-20)37-27-24(15)25(18-7-9-19(28)10-8-18)30-21(14-23-33-32-17(3)36-23)26-34-31-16(2)35(26)27/h4-10,13,21H,14H2,1-3H3/t21-/m0/s1
InChIKeyCHPXNJAOCXWQFL-NRFANRHFSA-N
XLogP5.69
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.09
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 135290603) is (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc(C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4ccccn4)c3C)-n3c(C)nnc32)s1.
What is the InChIKey of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is CHPXNJAOCXWQFL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H20ClN7S2/c1-15-22(12-11-20-6-4-5-13-29-20)37-27-24(15)25(18-7-9-19(28)10-8-18)30-21(14-23-33-32-17(3)36-23)26-34-31-16(2)35(26)27/h4-10,13,21H,14H2,1-3H3/t21-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 542.09 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 135290603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).