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

C26H25ClN6S — CID 135290553

IUPAC(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2cnn(C)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(C)C)c1nnc(C)n1-2
InChIInChI=1S/C26H25ClN6S/c1-15(2)12-21-25-31-30-17(4)33(25)26-23(24(29-21)19-7-9-20(27)10-8-19)16(3)22(34-26)11-6-18-13-28-32(5)14-18/h7-10,13-15,21H,12H2,1-5H3/t21-/m0/s1
InChIKeyXWDOQTYLELRCKG-NRFANRHFSA-N
MW489.05 g/mol
LogP5.67
Rot. Bonds3

About (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-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-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 135290553) has the molecular formula C26H25ClN6S and a molecular weight of 489.05 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-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-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID135290553
Molecular FormulaC26H25ClN6S
Molecular Weight489.05 g/mol
Exact Mass488.15
IUPAC Name(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2cnn(C)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(C)C)c1nnc(C)n1-2
InChIInChI=1S/C26H25ClN6S/c1-15(2)12-21-25-31-30-17(4)33(25)26-23(24(29-21)19-7-9-20(27)10-8-19)16(3)22(34-26)11-6-18-13-28-32(5)14-18/h7-10,13-15,21H,12H2,1-5H3/t21-/m0/s1
InChIKeyXWDOQTYLELRCKG-NRFANRHFSA-N
XLogP5.67
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.05
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-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-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 135290553) is (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-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-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-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-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1c(C#Cc2cnn(C)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(C)C)c1nnc(C)n1-2.
What is the InChIKey of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is XWDOQTYLELRCKG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25ClN6S/c1-15(2)12-21-25-31-30-17(4)33(25)26-23(24(29-21)19-7-9-20(27)10-8-19)16(3)22(34-26)11-6-18-13-28-32(5)14-18/h7-10,13-15,21H,12H2,1-5H3/t21-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-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-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-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 489.05 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-(2-methylpropyl)-4-[2-(1-methylpyrazol-4-yl)ethynyl]-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 135290553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).