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]-N-(2,2-difluoroethyl)acetamide

C21H20ClF2N5OS — CID 126693092

IUPAC2-[(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]-N-(2,2-difluoroethyl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(F)F)c1nnc(C)n1-2
InChIInChI=1S/C21H20ClF2N5OS/c1-10-11(2)31-21-18(10)19(13-4-6-14(22)7-5-13)26-15(8-17(30)25-9-16(23)24)20-28-27-12(3)29(20)21/h4-7,15-16H,8-9H2,1-3H3,(H,25,30)/t15-/m0/s1
InChIKeySKANTSCEPLCAJH-HNNXBMFYSA-N
MW463.94 g/mol
LogP4.57
Rot. Bonds5

About 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]-N-(2,2-difluoroethyl)acetamide

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]-N-(2,2-difluoroethyl)acetamide (PubChem CID 126693092) has the molecular formula C21H20ClF2N5OS and a molecular weight of 463.94 g/mol. Its IUPAC name is 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]-N-(2,2-difluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(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]-N-(2,2-difluoroethyl)acetamide
PubChem CID126693092
Molecular FormulaC21H20ClF2N5OS
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name2-[(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]-N-(2,2-difluoroethyl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(F)F)c1nnc(C)n1-2
InChIInChI=1S/C21H20ClF2N5OS/c1-10-11(2)31-21-18(10)19(13-4-6-14(22)7-5-13)26-15(8-17(30)25-9-16(23)24)20-28-27-12(3)29(20)21/h4-7,15-16H,8-9H2,1-3H3,(H,25,30)/t15-/m0/s1
InChIKeySKANTSCEPLCAJH-HNNXBMFYSA-N
XLogP4.57
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]-N-(2,2-difluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-(2,2-difluoroethyl)acetamide?
The IUPAC name of 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]-N-(2,2-difluoroethyl)acetamide (CID 126693092) is 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]-N-(2,2-difluoroethyl)acetamide.
What is the SMILES notation for 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]-N-(2,2-difluoroethyl)acetamide?
The canonical SMILES for 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]-N-(2,2-difluoroethyl)acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(F)F)c1nnc(C)n1-2.
What is the InChIKey of 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]-N-(2,2-difluoroethyl)acetamide?
The InChIKey is SKANTSCEPLCAJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClF2N5OS/c1-10-11(2)31-21-18(10)19(13-4-6-14(22)7-5-13)26-15(8-17(30)25-9-16(23)24)20-28-27-12(3)29(20)21/h4-7,15-16H,8-9H2,1-3H3,(H,25,30)/t15-/m0/s1.
What are the key properties of 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]-N-(2,2-difluoroethyl)acetamide?
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]-N-(2,2-difluoroethyl)acetamide has a molecular weight of 463.94 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(2,2-difluoroethyl)acetamide is sourced from PubChem (CID 126693092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).