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

C25H23ClN6S — CID 135290570

IUPAC(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cnn(C)c3)c2C)-n2c(C)nnc21
InChIInChI=1S/C25H23ClN6S/c1-5-6-20-24-30-29-16(3)32(24)25-22(23(28-20)18-8-10-19(26)11-9-18)15(2)21(33-25)12-7-17-13-27-31(4)14-17/h8-11,13-14,20H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyJUHPGRSTJQPTTI-FQEVSTJZSA-N
MW475.02 g/mol
LogP5.42
Rot. Bonds3

About (9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 135290570) has the molecular formula C25H23ClN6S and a molecular weight of 475.02 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID135290570
Molecular FormulaC25H23ClN6S
Molecular Weight475.02 g/mol
Exact Mass474.14
IUPAC Name(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cnn(C)c3)c2C)-n2c(C)nnc21
InChIInChI=1S/C25H23ClN6S/c1-5-6-20-24-30-29-16(3)32(24)25-22(23(28-20)18-8-10-19(26)11-9-18)15(2)21(33-25)12-7-17-13-27-31(4)14-17/h8-11,13-14,20H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyJUHPGRSTJQPTTI-FQEVSTJZSA-N
XLogP5.42
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 55.42
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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 135290570) is (9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CCC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cnn(C)c3)c2C)-n2c(C)nnc21.
What is the InChIKey of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is JUHPGRSTJQPTTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23ClN6S/c1-5-6-20-24-30-29-16(3)32(24)25-22(23(28-20)18-8-10-19(26)11-9-18)15(2)21(33-25)12-7-17-13-27-31(4)14-17/h8-11,13-14,20H,5-6H2,1-4H3/t20-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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 475.02 g/mol, XLogP of 5.42, 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-4-[2-(1-methylpyrazol-4-yl)ethynyl]-9-propyl-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 135290570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).