2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide

C23H24ClN5OS — CID 118595660

IUPAC2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@H]1C[C@]12N=C(c1ccc(Cl)cc1)c1c(sc(C)c1C)-n1c(C)nnc12
InChIInChI=1S/C23H24ClN5OS/c1-5-25-18(30)10-16-11-23(16)22-28-27-14(4)29(22)21-19(12(2)13(3)31-21)20(26-23)15-6-8-17(24)9-7-15/h6-9,16H,5,10-11H2,1-4H3,(H,25,30)/t16-,23-/m0/s1
InChIKeyXGNBHNDWKXOBCO-HJPURHCSSA-N
MW454.00 g/mol
LogP4.50
Rot. Bonds4

About 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide

2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide (PubChem CID 118595660) has the molecular formula C23H24ClN5OS and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide
PubChem CID118595660
Molecular FormulaC23H24ClN5OS
Molecular Weight454.00 g/mol
Exact Mass453.14
IUPAC Name2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@H]1C[C@]12N=C(c1ccc(Cl)cc1)c1c(sc(C)c1C)-n1c(C)nnc12
InChIInChI=1S/C23H24ClN5OS/c1-5-25-18(30)10-16-11-23(16)22-28-27-14(4)29(22)21-19(12(2)13(3)31-21)20(26-23)15-6-8-17(24)9-7-15/h6-9,16H,5,10-11H2,1-4H3,(H,25,30)/t16-,23-/m0/s1
InChIKeyXGNBHNDWKXOBCO-HJPURHCSSA-N
XLogP4.50
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide with MolForge

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Related Compounds

(2'R,9S)-7-(4-chlorophenyl)-2'-ethyl-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 90364369
(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 57405267
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
N-[[7-(4-chlorophenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2-dimethylpropanamide
CID 131971411
7-(4-chlorophenyl)-N,4,5,9,13-pentamethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 57405434
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-(2-hydroxyethyl)acetamide
CID 19704974
6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane];(2'S,9R)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane];(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane];7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 158959865
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
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]-N-(2,2-dimethylpropyl)acetamide
CID 126544231
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-(cyclobutylmethyl)acetamide
CID 131977792
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-[(2R)-2-hydroxypropyl]acetamide
CID 126693180
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide?
The IUPAC name of 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide (CID 118595660) is 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide is CCNC(=O)C[C@H]1C[C@]12N=C(c1ccc(Cl)cc1)c1c(sc(C)c1C)-n1c(C)nnc12.
What is the InChIKey of 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide?
The InChIKey is XGNBHNDWKXOBCO-HJPURHCSSA-N. The full InChI is InChI=1S/C23H24ClN5OS/c1-5-25-18(30)10-16-11-23(16)22-28-27-14(4)29(22)21-19(12(2)13(3)31-21)20(26-23)15-6-8-17(24)9-7-15/h6-9,16H,5,10-11H2,1-4H3,(H,25,30)/t16-,23-/m0/s1.
What are the key properties of 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide?
2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide has a molecular weight of 454.00 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide is sourced from PubChem (CID 118595660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).