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-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C48H53ClN10O3S2 — CID 155200803

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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

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-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155200803) has the molecular formula C48H53ClN10O3S2 and a molecular weight of 917.61 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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 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-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155200803
• Molecular Formula: C48H53ClN10O3S2
• Molecular Weight: 917.61 g/mol
• Exact Mass: 916.34
• IUPAC Name: 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-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=C(C(=O)N1CCC(CN2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=S)cc3)CC2)CC1)[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C48H53ClN10O3S2/c1-27(2)37-23-38(40(61)24-39(37)60)44-52-54-48(63)59(44)36-13-7-32(8-14-36)25-55-19-21-56(22-20-55)26-33-15-17-57(18-16-33)46(62)29(4)42-45-53-51-31(6)58(45)47-41(28(3)30(5)64-47)43(50-42)34-9-11-35(49)12-10-34/h7-14,23-24,27,33,42,60-61H,4,15-22,25-26H2,1-3,5-6H3,(H,54,63)/t42-/m0/s1
• InChIKey: HQXORVYCFNCDRC-WBCKFURZSA-N
• XLogP: 8.86
• TPSA: 143.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.61
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 155200803) 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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=C(C(=O)N1CCC(CN2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=S)cc3)CC2)CC1)[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HQXORVYCFNCDRC-WBCKFURZSA-N. The full InChI is InChI=1S/C48H53ClN10O3S2/c1-27(2)37-23-38(40(61)24-39(37)60)44-52-54-48(63)59(44)36-13-7-32(8-14-36)25-55-19-21-56(22-20-55)26-33-15-17-57(18-16-33)46(62)29(4)42-45-53-51-31(6)58(45)47-41(28(3)30(5)64-47)43(50-42)34-9-11-35(49)12-10-34/h7-14,23-24,27,33,42,60-61H,4,15-22,25-26H2,1-3,5-6H3,(H,54,63)/t42-/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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

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-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 917.61 g/mol, XLogP of 8.86, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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]-1-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155200803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).