2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C57H71ClF3N10O7PS — CID 178034665

IUPAC2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCOCCOCCOCCOCCNC(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(P(C)(C)=O)cc3)n4CC(F)(F)F)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
InChIInChI=1S/C57H71ClF3N10O7PS/c1-38-39(2)80-56-53(38)54(41-11-13-42(58)14-12-41)68-49(55(63)71(56)40(3)62)35-51(72)65-22-26-75-28-30-77-32-33-78-31-29-76-27-23-66-52(73)36-69-24-19-44(20-25-69)67-48-9-6-10-50-47(48)34-45(70(50)37-57(59,60)61)8-7-21-64-43-15-17-46(18-16-43)79(4,5)74/h6,9-18,34,44,49,62-64,67H,19-33,35-37H2,1-5H3,(H,65,72)(H,66,73)/b62-40+,63-55+/t49-/m0/s1
InChIKeyRXHPNXSQEOFSHG-VWTCUNEESA-N
MW1163.75 g/mol
LogP8.51
Rot. Bonds26

About 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 178034665) has the molecular formula C57H71ClF3N10O7PS and a molecular weight of 1163.75 g/mol. Its IUPAC name is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
PubChem CID178034665
Molecular FormulaC57H71ClF3N10O7PS
Molecular Weight1163.75 g/mol
Exact Mass1162.46
IUPAC Name2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCOCCOCCOCCOCCNC(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(P(C)(C)=O)cc3)n4CC(F)(F)F)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
InChIInChI=1S/C57H71ClF3N10O7PS/c1-38-39(2)80-56-53(38)54(41-11-13-42(58)14-12-41)68-49(55(63)71(56)40(3)62)35-51(72)65-22-26-75-28-30-77-32-33-78-31-29-76-27-23-66-52(73)36-69-24-19-44(20-25-69)67-48-9-6-10-50-47(48)34-45(70(50)37-57(59,60)61)8-7-21-64-43-15-17-46(18-16-43)79(4,5)74/h6,9-18,34,44,49,62-64,67H,19-33,35-37H2,1-5H3,(H,65,72)(H,66,73)/b62-40+,63-55+/t49-/m0/s1
InChIKeyRXHPNXSQEOFSHG-VWTCUNEESA-N
XLogP8.51
TPSA207.72 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001163.75
LogP ≤ 58.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide with MolForge

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Related Compounds

3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid
CID 169247265
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-[2-[2-[2-[4-[[2-[5-[(4-methylsulfonylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 171639034
N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide
CID 178034771
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-pentaene;ethane;N-[2-[2-[2-[2-[4-[3-[1-ethyl-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 171638992
2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid
CID 145356218
N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 178034735
tert-butyl 4-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]piperazine-1-carboxylate
CID 166878866
5-[2-[2-[2-[2-[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
CID 166715223
6-[2-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 166714923
ethane;methanamine;1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one
CID 178034645
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-(2,2-difluoro-1,3-dihydroinden-5-yl)acetamide
CID 155017130
N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide
CID 146634506

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 178034665) is 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCOCCOCCOCCOCCNC(=O)CN2CCC(Nc3cccc4c3cc(C#CCNc3ccc(P(C)(C)=O)cc3)n4CC(F)(F)F)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.
What is the InChIKey of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is RXHPNXSQEOFSHG-VWTCUNEESA-N. The full InChI is InChI=1S/C57H71ClF3N10O7PS/c1-38-39(2)80-56-53(38)54(41-11-13-42(58)14-12-41)68-49(55(63)71(56)40(3)62)35-51(72)65-22-26-75-28-30-77-32-33-78-31-29-76-27-23-66-52(73)36-69-24-19-44(20-25-69)67-48-9-6-10-50-47(48)34-45(70(50)37-57(59,60)61)8-7-21-64-43-15-17-46(18-16-43)79(4,5)74/h6,9-18,34,44,49,62-64,67H,19-33,35-37H2,1-5H3,(H,65,72)(H,66,73)/b62-40+,63-55+/t49-/m0/s1.
What are the key properties of 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1163.75 g/mol, XLogP of 8.51, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-[2-[2-[2-[2-[2-[[2-[4-[[2-[3-(4-dimethylphosphorylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 178034665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).