3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
C124H131Cl4F6N13O8S4 — CID 159824087
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)ccn1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)C(=O)c2sc3cccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(N(C)C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C32H36ClN3O2S.C31H33ClF2N4O2S.C31H32ClF2N3O2S.C30H30ClF2N3O2S/c1-19-7-6-8-28-29(19)30(33)31(39-28)32(37)36(26-12-10-25(34-4)11-13-26)18-24-17-22(9-14-27(24)38-5)23-15-20(2)35-21(3)16-23;1-35-21-6-8-22(9-7-21)38(31(39)30-28(32)27-23(33)10-11-24(34)29(27)41-30)17-20-15-18(5-12-25(20)40-4)19-13-14-36-26(16-19)37(2)3;1-4-21-16-19(13-14-36-21)18-5-12-26(39-3)20(15-18)17-37(23-8-6-22(35-2)7-9-23)31(38)30-28(32)27-24(33)10-11-25(34)29(27)40-30;1-17-14-19(12-13-35-17)18-4-11-25(38-3)20(15-18)16-36(22-7-5-21(34-2)6-8-22)30(37)29-27(31)26-23(32)9-10-24(33)28(26)39-29/h6-9,14-17,25-26,34H,10-13,18H2,1-5H3;5,10-16,21-22,35H,6-9,17H2,1-4H3;5,10-16,22-23,35H,4,6-9,17H2,1-3H3;4,9-15,21-22,34H,5-8,16H2,1-3H3
InChIKeyNMPKPDHTCBGUMK-UHFFFAOYSA-N
MW2315.56 g/mol
LogP29.89
Rot. Bonds30
About 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 159824087) has the molecular formula C124H131Cl4F6N13O8S4 and a molecular weight of 2315.56 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
|---|---|
| PubChem CID | 159824087 |
| Molecular Formula | C124H131Cl4F6N13O8S4 |
| Molecular Weight | 2315.56 g/mol |
| Exact Mass | 2311.78 |
| IUPAC Name | 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
| SMILES | CCc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)ccn1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)C(=O)c2sc3cccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(N(C)C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1 |
| InChI | InChI=1S/C32H36ClN3O2S.C31H33ClF2N4O2S.C31H32ClF2N3O2S.C30H30ClF2N3O2S/c1-19-7-6-8-28-29(19)30(33)31(39-28)32(37)36(26-12-10-25(34-4)11-13-26)18-24-17-22(9-14-27(24)38-5)23-15-20(2)35-21(3)16-23;1-35-21-6-8-22(9-7-21)38(31(39)30-28(32)27-23(33)10-11-24(34)29(27)41-30)17-20-15-18(5-12-25(20)40-4)19-13-14-36-26(16-19)37(2)3;1-4-21-16-19(13-14-36-21)18-5-12-26(39-3)20(15-18)17-37(23-8-6-22(35-2)7-9-23)31(38)30-28(32)27-24(33)10-11-25(34)29(27)40-30;1-17-14-19(12-13-35-17)18-4-11-25(38-3)20(15-18)16-36(22-7-5-21(34-2)6-8-22)30(37)29-27(31)26-23(32)9-10-24(33)28(26)39-29/h6-9,14-17,25-26,34H,10-13,18H2,1-5H3;5,10-16,21-22,35H,6-9,17H2,1-4H3;5,10-16,22-23,35H,4,6-9,17H2,1-3H3;4,9-15,21-22,34H,5-8,16H2,1-3H3 |
| InChIKey | NMPKPDHTCBGUMK-UHFFFAOYSA-N |
| XLogP | 29.89 |
| TPSA | 221.08 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 159 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2315.56 |
| LogP ≤ 5 | 29.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 159824087) is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)ccn1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)C(=O)c2sc3cccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(N(C)C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NMPKPDHTCBGUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O2S.C31H33ClF2N4O2S.C31H32ClF2N3O2S.C30H30ClF2N3O2S/c1-19-7-6-8-28-29(19)30(33)31(39-28)32(37)36(26-12-10-25(34-4)11-13-26)18-24-17-22(9-14-27(24)38-5)23-15-20(2)35-21(3)16-23;1-35-21-6-8-22(9-7-21)38(31(39)30-28(32)27-23(33)10-11-24(34)29(27)41-30)17-20-15-18(5-12-25(20)40-4)19-13-14-36-26(16-19)37(2)3;1-4-21-16-19(13-14-36-21)18-5-12-26(39-3)20(15-18)17-37(23-8-6-22(35-2)7-9-23)31(38)30-28(32)27-24(33)10-11-25(34)29(27)40-30;1-17-14-19(12-13-35-17)18-4-11-25(38-3)20(15-18)16-36(22-7-5-21(34-2)6-8-22)30(37)29-27(31)26-23(32)9-10-24(33)28(26)39-29/h6-9,14-17,25-26,34H,10-13,18H2,1-5H3;5,10-16,21-22,35H,6-9,17H2,1-4H3;5,10-16,22-23,35H,4,6-9,17H2,1-3H3;4,9-15,21-22,34H,5-8,16H2,1-3H3.
What are the key properties of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 2315.56 g/mol, XLogP of 29.89, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 159824087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159824087 — identifiers, structure, computed properties (public domain)
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