methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate

C44H40N10O5S2 — CID 156821937

About methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate

methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate (PubChem CID 156821937) has the molecular formula C44H40N10O5S2 and a molecular weight of 853.00 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate
• PubChem CID: 156821937
• Molecular Formula: C44H40N10O5S2
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.26
• IUPAC Name: methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate
• SMILES: CCc1ccc(NS(=O)(=O)c2ccc(CCNC(=O)c3cnc(-c4ccc(C5=N[C@@H](CC(=O)OC)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)cn3)cc2)c2[nH]cc(C#N)c12
• InChI: InChI=1S/C44H40N10O5S2/c1-6-28-13-16-33(41-39(28)31(20-45)21-49-41)53-61(57,58)32-14-7-27(8-15-32)17-18-46-43(56)36-23-47-35(22-48-36)29-9-11-30(12-10-29)40-38-24(2)25(3)60-44(38)54-26(4)51-52-42(54)34(50-40)19-37(55)59-5/h7-16,21-23,34,49,53H,6,17-19H2,1-5H3,(H,46,56)/t34-/m0/s1
• InChIKey: GWEXYEMCAXMLHG-UMSFTDKQSA-N
• XLogP: 6.85
• TPSA: 210.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate?

The IUPAC name of methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate (CID 156821937) is methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate?

The canonical SMILES for methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate is CCc1ccc(NS(=O)(=O)c2ccc(CCNC(=O)c3cnc(-c4ccc(C5=N[C@@H](CC(=O)OC)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)cn3)cc2)c2[nH]cc(C#N)c12.

What is the InChIKey of methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate?

The InChIKey is GWEXYEMCAXMLHG-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H40N10O5S2/c1-6-28-13-16-33(41-39(28)31(20-45)21-49-41)53-61(57,58)32-14-7-27(8-15-32)17-18-46-43(56)36-23-47-35(22-48-36)29-9-11-30(12-10-29)40-38-24(2)25(3)60-44(38)54-26(4)51-52-42(54)34(50-40)19-37(55)59-5/h7-16,21-23,34,49,53H,6,17-19H2,1-5H3,(H,46,56)/t34-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate?

methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate has a molecular weight of 853.00 g/mol, XLogP of 6.85, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[5-[2-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamoyl]pyrazin-2-yl]phenyl]-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]acetate is sourced from PubChem (CID 156821937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).