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

C28H27ClN8OS — CID 135290571

IUPAC2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone
SMILESCc1c(C#Cc2cncn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCNCC1)c1nnc(C)n1-2
InChIInChI=1S/C28H27ClN8OS/c1-17-23(9-8-21-15-31-16-35(21)3)39-28-25(17)26(19-4-6-20(29)7-5-19)32-22(27-34-33-18(2)37(27)28)14-24(38)36-12-10-30-11-13-36/h4-7,15-16,22,30H,10-14H2,1-3H3/t22-/m0/s1
InChIKeyWSRNRBJRCKWSIN-QFIPXVFZSA-N
MW559.10 g/mol
LogP3.45
Rot. Bonds3

About 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone (PubChem CID 135290571) has the molecular formula C28H27ClN8OS and a molecular weight of 559.10 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone
PubChem CID135290571
Molecular FormulaC28H27ClN8OS
Molecular Weight559.10 g/mol
Exact Mass558.17
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone
SMILESCc1c(C#Cc2cncn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCNCC1)c1nnc(C)n1-2
InChIInChI=1S/C28H27ClN8OS/c1-17-23(9-8-21-15-31-16-35(21)3)39-28-25(17)26(19-4-6-20(29)7-5-19)32-22(27-34-33-18(2)37(27)28)14-24(38)36-12-10-30-11-13-36/h4-7,15-16,22,30H,10-14H2,1-3H3/t22-/m0/s1
InChIKeyWSRNRBJRCKWSIN-QFIPXVFZSA-N
XLogP3.45
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.10
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone (CID 135290571) is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone is Cc1c(C#Cc2cncn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCNCC1)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone?
The InChIKey is WSRNRBJRCKWSIN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27ClN8OS/c1-17-23(9-8-21-15-31-16-35(21)3)39-28-25(17)26(19-4-6-20(29)7-5-19)32-22(27-34-33-18(2)37(27)28)14-24(38)36-12-10-30-11-13-36/h4-7,15-16,22,30H,10-14H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone?
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone has a molecular weight of 559.10 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 135290571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).