2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone

C30H27ClN6OS — CID 158854697

IUPAC2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone
SMILESCc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CC(C)(C)C1)c1nnc(C)n1-2
InChIInChI=1S/C30H27ClN6OS/c1-18-24(13-12-22-7-5-6-14-32-22)39-29-26(18)27(20-8-10-21(31)11-9-20)33-23(28-35-34-19(2)37(28)29)15-25(38)36-16-30(3,4)17-36/h5-11,14,23H,15-17H2,1-4H3/t23-/m0/s1
InChIKeyWUPNFJZXRFMNPG-QHCPKHFHSA-N
MW555.11 g/mol
LogP5.54
Rot. Bonds3

About 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone (PubChem CID 158854697) has the molecular formula C30H27ClN6OS and a molecular weight of 555.11 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone
PubChem CID158854697
Molecular FormulaC30H27ClN6OS
Molecular Weight555.11 g/mol
Exact Mass554.17
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone
SMILESCc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CC(C)(C)C1)c1nnc(C)n1-2
InChIInChI=1S/C30H27ClN6OS/c1-18-24(13-12-22-7-5-6-14-32-22)39-29-26(18)27(20-8-10-21(31)11-9-20)33-23(28-35-34-19(2)37(28)29)15-25(38)36-16-30(3,4)17-36/h5-11,14,23H,15-17H2,1-4H3/t23-/m0/s1
InChIKeyWUPNFJZXRFMNPG-QHCPKHFHSA-N
XLogP5.54
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.11
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone with MolForge

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Related Compounds

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 135290625
N'-acetyl-2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetohydrazide
CID 135290602
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 135290645
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
CID 135300057
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 71290329
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 124581723
1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanone
CID 168938771
1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one
CID 78051166
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one;methane
CID 165066753
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylacetamide
CID 19704975
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;ethane
CID 163299599
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-prop-2-ynylacetamide
CID 139036033

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone (CID 158854697) is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone is Cc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CC(C)(C)C1)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone?
The InChIKey is WUPNFJZXRFMNPG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27ClN6OS/c1-18-24(13-12-22-7-5-6-14-32-22)39-29-26(18)27(20-8-10-21(31)11-9-20)33-23(28-35-34-19(2)37(28)29)15-25(38)36-16-30(3,4)17-36/h5-11,14,23H,15-17H2,1-4H3/t23-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone?
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone has a molecular weight of 555.11 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(3,3-dimethylazetidin-1-yl)ethanone is sourced from PubChem (CID 158854697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).