6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide

C45H46ClN7O2S2 — CID 178034762

About 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide

6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide (PubChem CID 178034762) has the molecular formula C45H46ClN7O2S2 and a molecular weight of 816.50 g/mol. Its IUPAC name is 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide
• PubChem CID: 178034762
• Molecular Formula: C45H46ClN7O2S2
• Molecular Weight: 816.50 g/mol
• Exact Mass: 815.28
• IUPAC Name: 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide
• SMILES: CCn1c2ccc(CNC(=O)CCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2c2ccc(-c3cc(C)cs3)cc21
• InChI: InChI=1S/C45H46ClN7O2S2/c1-6-52-37-18-11-30(21-35(37)34-17-14-32(22-38(34)52)39-20-26(2)25-56-39)24-48-40(54)10-8-7-9-19-47-41(55)23-36-44-51-50-29(5)53(44)45-42(27(3)28(4)57-45)43(49-36)31-12-15-33(46)16-13-31/h11-18,20-22,25,36H,6-10,19,23-24H2,1-5H3,(H,47,55)(H,48,54)/t36-/m0/s1
• InChIKey: LBXWQTPWPWPVGR-BHVANESWSA-N
• XLogP: 10.35
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.50
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide?

The IUPAC name of 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide (CID 178034762) is 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide.

What is the SMILES notation for 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide?

The canonical SMILES for 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide is CCn1c2ccc(CNC(=O)CCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2c2ccc(-c3cc(C)cs3)cc21.

What is the InChIKey of 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide?

The InChIKey is LBXWQTPWPWPVGR-BHVANESWSA-N. The full InChI is InChI=1S/C45H46ClN7O2S2/c1-6-52-37-18-11-30(21-35(37)34-17-14-32(22-38(34)52)39-20-26(2)25-56-39)24-48-40(54)10-8-7-9-19-47-41(55)23-36-44-51-50-29(5)53(44)45-42(27(3)28(4)57-45)43(49-36)31-12-15-33(46)16-13-31/h11-18,20-22,25,36H,6-10,19,23-24H2,1-5H3,(H,47,55)(H,48,54)/t36-/m0/s1.

What are the key properties of 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide?

6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide has a molecular weight of 816.50 g/mol, XLogP of 10.35, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[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]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide is sourced from PubChem (CID 178034762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).