3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
C128H132Cl4F7N9O9S4 — CID 158821928
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CN(C(=O)c1sc2c(F)ccc(C)c2c1Cl)C1CCC(NC)CC1.CCc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1.CCc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cc1.CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1
InChIInChI=1S/C34H33ClF4N2O3S.C32H33ClF2N2O2S.C32H35ClN2O2S.C30H31ClFN3O2S/c1-4-44-27-16-10-22(20-6-8-21(9-7-20)32(42)34(37,38)39)17-23(27)18-41(25-13-11-24(40-3)12-14-25)33(43)31-29(35)28-19(2)5-15-26(36)30(28)45-31;1-4-19-5-7-20(8-6-19)21-9-16-27(39-3)22(17-21)18-37(24-12-10-23(36-2)11-13-24)32(38)31-29(33)28-25(34)14-15-26(35)30(28)40-31;1-4-21-9-11-22(12-10-21)23-13-18-28(37-3)24(19-23)20-35(26-16-14-25(34-2)15-17-26)32(36)31-30(33)27-7-5-6-8-29(27)38-31;1-18-4-10-24(32)28-26(18)27(31)29(38-28)30(36)35(23-8-6-22(33-2)7-9-23)17-21-16-20(5-11-25(21)37-3)19-12-14-34-15-13-19/h5-10,15-17,24-25,40H,4,11-14,18H2,1-3H3;5-9,14-17,23-24,36H,4,10-13,18H2,1-3H3;5-13,18-19,25-26,34H,4,14-17,20H2,1-3H3;4-5,10-16,22-23,33H,6-9,17H2,1-3H3
InChIKeyIVZBTVWVIUKCCH-UHFFFAOYSA-N
MW2343.58 g/mol
LogP32.44
Rot. Bonds32
About 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 158821928) has the molecular formula C128H132Cl4F7N9O9S4 and a molecular weight of 2343.58 g/mol. Its IUPAC name is 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
|---|---|
| PubChem CID | 158821928 |
| Molecular Formula | C128H132Cl4F7N9O9S4 |
| Molecular Weight | 2343.58 g/mol |
| Exact Mass | 2339.77 |
| IUPAC Name | 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
| SMILES | CCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CN(C(=O)c1sc2c(F)ccc(C)c2c1Cl)C1CCC(NC)CC1.CCc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1.CCc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cc1.CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1 |
| InChI | InChI=1S/C34H33ClF4N2O3S.C32H33ClF2N2O2S.C32H35ClN2O2S.C30H31ClFN3O2S/c1-4-44-27-16-10-22(20-6-8-21(9-7-20)32(42)34(37,38)39)17-23(27)18-41(25-13-11-24(40-3)12-14-25)33(43)31-29(35)28-19(2)5-15-26(36)30(28)45-31;1-4-19-5-7-20(8-6-19)21-9-16-27(39-3)22(17-21)18-37(24-12-10-23(36-2)11-13-24)32(38)31-29(33)28-25(34)14-15-26(35)30(28)40-31;1-4-21-9-11-22(12-10-21)23-13-18-28(37-3)24(19-23)20-35(26-16-14-25(34-2)15-17-26)32(36)31-30(33)27-7-5-6-8-29(27)38-31;1-18-4-10-24(32)28-26(18)27(31)29(38-28)30(36)35(23-8-6-22(33-2)7-9-23)17-21-16-20(5-11-25(21)37-3)19-12-14-34-15-13-19/h5-10,15-17,24-25,40H,4,11-14,18H2,1-3H3;5-9,14-17,23-24,36H,4,10-13,18H2,1-3H3;5-13,18-19,25-26,34H,4,14-17,20H2,1-3H3;4-5,10-16,22-23,33H,6-9,17H2,1-3H3 |
| InChIKey | IVZBTVWVIUKCCH-UHFFFAOYSA-N |
| XLogP | 32.44 |
| TPSA | 196.24 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2343.58 |
| LogP ≤ 5 | 32.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 158821928) is 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1CN(C(=O)c1sc2c(F)ccc(C)c2c1Cl)C1CCC(NC)CC1.CCc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)cc1.CCc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cc1.CNC1CCC(N(Cc2cc(-c3ccncc3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IVZBTVWVIUKCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF4N2O3S.C32H33ClF2N2O2S.C32H35ClN2O2S.C30H31ClFN3O2S/c1-4-44-27-16-10-22(20-6-8-21(9-7-20)32(42)34(37,38)39)17-23(27)18-41(25-13-11-24(40-3)12-14-25)33(43)31-29(35)28-19(2)5-15-26(36)30(28)45-31;1-4-19-5-7-20(8-6-19)21-9-16-27(39-3)22(17-21)18-37(24-12-10-23(36-2)11-13-24)32(38)31-29(33)28-25(34)14-15-26(35)30(28)40-31;1-4-21-9-11-22(12-10-21)23-13-18-28(37-3)24(19-23)20-35(26-16-14-25(34-2)15-17-26)32(36)31-30(33)27-7-5-6-8-29(27)38-31;1-18-4-10-24(32)28-26(18)27(31)29(38-28)30(36)35(23-8-6-22(33-2)7-9-23)17-21-16-20(5-11-25(21)37-3)19-12-14-34-15-13-19/h5-10,15-17,24-25,40H,4,11-14,18H2,1-3H3;5-9,14-17,23-24,36H,4,10-13,18H2,1-3H3;5-13,18-19,25-26,34H,4,14-17,20H2,1-3H3;4-5,10-16,22-23,33H,6-9,17H2,1-3H3.
What are the key properties of 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 2343.58 g/mol, XLogP of 32.44, 32 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(4-ethylphenyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-7-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 158821928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158821928 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.