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

C23H19ClN6S — CID 135290579

IUPAC(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2ccnn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C23H19ClN6S/c1-13-19(10-9-18-11-12-25-29(18)4)31-23-20(13)21(16-5-7-17(24)8-6-16)26-14(2)22-28-27-15(3)30(22)23/h5-8,11-12,14H,1-4H3/t14-/m0/s1
InChIKeyQGEPYIAZTMLCSK-AWEZNQCLSA-N
MW446.97 g/mol
LogP4.64
Rot. Bonds1

About (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 135290579) has the molecular formula C23H19ClN6S and a molecular weight of 446.97 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID135290579
Molecular FormulaC23H19ClN6S
Molecular Weight446.97 g/mol
Exact Mass446.11
IUPAC Name(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2ccnn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C23H19ClN6S/c1-13-19(10-9-18-11-12-25-29(18)4)31-23-20(13)21(16-5-7-17(24)8-6-16)26-14(2)22-28-27-15(3)30(22)23/h5-8,11-12,14H,1-4H3/t14-/m0/s1
InChIKeyQGEPYIAZTMLCSK-AWEZNQCLSA-N
XLogP4.64
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.97
LogP ≤ 54.64
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)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 135290579) is (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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#Cc2ccnn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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 QGEPYIAZTMLCSK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19ClN6S/c1-13-19(10-9-18-11-12-25-29(18)4)31-23-20(13)21(16-5-7-17(24)8-6-16)26-14(2)22-28-27-15(3)30(22)23/h5-8,11-12,14H,1-4H3/t14-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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 446.97 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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 135290579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).