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]-N-[2-(methylamino)ethyl]acetamide

C27H27ClN8OS — CID 135299983

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]-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cncn3C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H27ClN8OS/c1-16-22(10-9-20-14-30-15-35(20)4)38-27-24(16)25(18-5-7-19(28)8-6-18)32-21(13-23(37)31-12-11-29-3)26-34-33-17(2)36(26)27/h5-8,14-15,21,29H,11-13H2,1-4H3,(H,31,37)/t21-/m0/s1
InChIKeyFEMBGWPKTWRQPE-NRFANRHFSA-N
MW547.09 g/mol
LogP3.35
Rot. Bonds6

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]-N-[2-(methylamino)ethyl]acetamide

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]-N-[2-(methylamino)ethyl]acetamide (PubChem CID 135299983) has the molecular formula C27H27ClN8OS and a molecular weight of 547.09 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]-N-[2-(methylamino)ethyl]acetamide.

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]-N-[2-(methylamino)ethyl]acetamide
PubChem CID135299983
Molecular FormulaC27H27ClN8OS
Molecular Weight547.09 g/mol
Exact Mass546.17
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]-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cncn3C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H27ClN8OS/c1-16-22(10-9-20-14-30-15-35(20)4)38-27-24(16)25(18-5-7-19(28)8-6-18)32-21(13-23(37)31-12-11-29-3)26-34-33-17(2)36(26)27/h5-8,14-15,21,29H,11-13H2,1-4H3,(H,31,37)/t21-/m0/s1
InChIKeyFEMBGWPKTWRQPE-NRFANRHFSA-N
XLogP3.35
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.09
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-[2-(methylamino)ethyl]acetamide with MolForge

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Related Compounds

CID 54670351
CID 54670351
CID 71291068
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CID 54588158
CID 54588158
CID 54588760
CID 54588760
CID 136049448
CID 136049448
CID 137349088
CID 137349088
CID 168289770
CID 168289770
CID 19704953
CID 19704953
CID 19704928
CID 19704928
CID 19704933
CID 19704933
CID 19704996
CID 19704996
CID 54588805
CID 54588805

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]-N-[2-(methylamino)ethyl]acetamide?
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]-N-[2-(methylamino)ethyl]acetamide (CID 135299983) 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]-N-[2-(methylamino)ethyl]acetamide.
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]-N-[2-(methylamino)ethyl]acetamide?
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]-N-[2-(methylamino)ethyl]acetamide is CNCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cncn3C)c2C)-n2c(C)nnc21.
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]-N-[2-(methylamino)ethyl]acetamide?
The InChIKey is FEMBGWPKTWRQPE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27ClN8OS/c1-16-22(10-9-20-14-30-15-35(20)4)38-27-24(16)25(18-5-7-19(28)8-6-18)32-21(13-23(37)31-12-11-29-3)26-34-33-17(2)36(26)27/h5-8,14-15,21,29H,11-13H2,1-4H3,(H,31,37)/t21-/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]-N-[2-(methylamino)ethyl]acetamide?
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]-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 547.09 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 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]-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 135299983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).