(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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

C24H21ClN6S — CID 135299982

IUPAC(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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
SMILESCC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cnn(C)c3)c2C)-n2c(C)nnc21
InChIInChI=1S/C24H21ClN6S/c1-5-19-23-29-28-15(3)31(23)24-21(22(27-19)17-7-9-18(25)10-8-17)14(2)20(32-24)11-6-16-12-26-30(4)13-16/h7-10,12-13,19H,5H2,1-4H3/t19-/m0/s1
InChIKeySHDSOADWPIGQTB-IBGZPJMESA-N
MW460.99 g/mol
LogP5.03
Rot. Bonds2

About (9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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)-9-ethyl-5,13-dimethyl-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 135299982) has the molecular formula C24H21ClN6S and a molecular weight of 460.99 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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)-9-ethyl-5,13-dimethyl-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 CID135299982
Molecular FormulaC24H21ClN6S
Molecular Weight460.99 g/mol
Exact Mass460.12
IUPAC Name(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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
SMILESCC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cnn(C)c3)c2C)-n2c(C)nnc21
InChIInChI=1S/C24H21ClN6S/c1-5-19-23-29-28-15(3)31(23)24-21(22(27-19)17-7-9-18(25)10-8-17)14(2)20(32-24)11-6-16-12-26-30(4)13-16/h7-10,12-13,19H,5H2,1-4H3/t19-/m0/s1
InChIKeySHDSOADWPIGQTB-IBGZPJMESA-N
XLogP5.03
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.99
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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)-9-ethyl-5,13-dimethyl-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 135299982) is (9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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)-9-ethyl-5,13-dimethyl-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)-9-ethyl-5,13-dimethyl-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 CC[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)-9-ethyl-5,13-dimethyl-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 SHDSOADWPIGQTB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21ClN6S/c1-5-19-23-29-28-15(3)31(23)24-21(22(27-19)17-7-9-18(25)10-8-17)14(2)20(32-24)11-6-16-12-26-30(4)13-16/h7-10,12-13,19H,5H2,1-4H3/t19-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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)-9-ethyl-5,13-dimethyl-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 460.99 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-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 135299982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).