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

C35H37ClF6N4O6S — CID 88932665

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

3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88932665) has the molecular formula C35H37ClF6N4O6S and a molecular weight of 791.21 g/mol. Its IUPAC name is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]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-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 88932665
• Molecular Formula: C35H37ClF6N4O6S
• Molecular Weight: 791.21 g/mol
• Exact Mass: 790.20
• IUPAC Name: 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H35ClN4O2S.2C2HF3O2/c1-33-23-11-13-24(14-12-23)36(31(37)30-29(32)25-7-5-6-8-27(25)39-30)19-22-17-20(9-15-26(22)38-4)21-10-16-28(34-18-21)35(2)3;2*3-2(4,5)1(6)7/h5-10,15-18,23-24,33H,11-14,19H2,1-4H3;2*(H,6,7)
• InChIKey: FZMKRDCFCDHTFU-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.21
LogP ≤ 5	8.13
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-methoxyphenyl]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-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 88932665) is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]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-methoxyphenyl]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-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)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-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FZMKRDCFCDHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2S.2C2HF3O2/c1-33-23-11-13-24(14-12-23)36(31(37)30-29(32)25-7-5-6-8-27(25)39-30)19-22-17-20(9-15-26(22)38-4)21-10-16-28(34-18-21)35(2)3;2*3-2(4,5)1(6)7/h5-10,15-18,23-24,33H,11-14,19H2,1-4H3;2*(H,6,7).

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

3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 791.21 g/mol, XLogP of 8.13, 8 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-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88932665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).