3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C36H39ClF6N4O6S — CID 88932867

About 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88932867) has the molecular formula C36H39ClF6N4O6S and a molecular weight of 805.24 g/mol. Its IUPAC name is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 88932867
• Molecular Formula: C36H39ClF6N4O6S
• Molecular Weight: 805.24 g/mol
• Exact Mass: 804.22
• IUPAC Name: 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37ClN4O2S.2C2HF3O2/c1-5-39-27-16-10-21(22-11-17-29(35-19-22)36(3)4)18-23(27)20-37(25-14-12-24(34-2)13-15-25)32(38)31-30(33)26-8-6-7-9-28(26)40-31;2*3-2(4,5)1(6)7/h6-11,16-19,24-25,34H,5,12-15,20H2,1-4H3;2*(H,6,7)
• InChIKey: ZRBMWZKSCQHCFI-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.24
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 88932867) is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCOc1ccc(-c2ccc(N(C)C)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZRBMWZKSCQHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O2S.2C2HF3O2/c1-5-39-27-16-10-21(22-11-17-29(35-19-22)36(3)4)18-23(27)20-37(25-14-12-24(34-2)13-15-25)32(38)31-30(33)26-8-6-7-9-28(26)40-31;2*3-2(4,5)1(6)7/h6-11,16-19,24-25,34H,5,12-15,20H2,1-4H3;2*(H,6,7).

What are the key properties of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 805.24 g/mol, XLogP of 8.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88932867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).