3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C60H59Cl2F4N7O4S2 — CID 143670367

About 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 143670367) has the molecular formula C60H59Cl2F4N7O4S2 and a molecular weight of 1153.21 g/mol. Its IUPAC name is 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 143670367
• Molecular Formula: C60H59Cl2F4N7O4S2
• Molecular Weight: 1153.21 g/mol
• Exact Mass: 1151.34
• IUPAC Name: 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3cccnc3)ccc2OC)C(=O)c2sc3c(F)cc(CNC4CCC(N(Cc5cc(-c6ccnc(N(C)C)c6)ccc5OC)C(=O)c5sc6c(F)ccc(F)c6c5Cl)CC4)c(F)c3c2Cl)CC1
• InChI: InChI=1S/C60H59Cl2F4N7O4S2/c1-67-40-10-14-42(15-11-40)72(32-39-26-34(9-21-48(39)77-5)36-7-6-23-68-29-36)60(75)58-53(62)51-54(66)37(27-46(65)56(51)79-58)30-70-41-12-16-43(17-13-41)73(59(74)57-52(61)50-44(63)18-19-45(64)55(50)78-57)31-38-25-33(8-20-47(38)76-4)35-22-24-69-49(28-35)71(2)3/h6-9,18-29,40-43,67,70H,10-17,30-32H2,1-5H3
• InChIKey: VZUZAXPZVZXLKY-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.21
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 143670367) is 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cccnc3)ccc2OC)C(=O)c2sc3c(F)cc(CNC4CCC(N(Cc5cc(-c6ccnc(N(C)C)c6)ccc5OC)C(=O)c5sc6c(F)ccc(F)c6c5Cl)CC4)c(F)c3c2Cl)CC1.

What is the InChIKey of 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is VZUZAXPZVZXLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59Cl2F4N7O4S2/c1-67-40-10-14-42(15-11-40)72(32-39-26-34(9-21-48(39)77-5)36-7-6-23-68-29-36)60(75)58-53(62)51-54(66)37(27-46(65)56(51)79-58)30-70-41-12-16-43(17-13-41)73(59(74)57-52(61)50-44(63)18-19-45(64)55(50)78-57)31-38-25-33(8-20-47(38)76-4)35-22-24-69-49(28-35)71(2)3/h6-9,18-29,40-43,67,70H,10-17,30-32H2,1-5H3.

What are the key properties of 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 1153.21 g/mol, XLogP of 14.10, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]amino]methyl]-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).