ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate

C29H34F3N3O3S — CID 66778557

About ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate

ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 66778557) has the molecular formula C29H34F3N3O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
• PubChem CID: 66778557
• Molecular Formula: C29H34F3N3O3S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.23
• IUPAC Name: ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
• SMILES: CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2sc3cc(C(F)(F)F)cnc3c2C)C2CCCCC2)cc1
• InChI: InChI=1S/C29H34F3N3O3S/c1-4-38-24(36)14-15-35(3)28(37)20-10-12-22(13-11-20)34-26(19-8-6-5-7-9-19)27-18(2)25-23(39-27)16-21(17-33-25)29(30,31)32/h10-13,16-17,19,26,34H,4-9,14-15H2,1-3H3
• InChIKey: OEPZMIYHGDRBLX-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?

The IUPAC name of ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate (CID 66778557) is ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate.

What is the SMILES notation for ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?

The canonical SMILES for ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2sc3cc(C(F)(F)F)cnc3c2C)C2CCCCC2)cc1.

What is the InChIKey of ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?

The InChIKey is OEPZMIYHGDRBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O3S/c1-4-38-24(36)14-15-35(3)28(37)20-10-12-22(13-11-20)34-26(19-8-6-5-7-9-19)27-18(2)25-23(39-27)16-21(17-33-25)29(30,31)32/h10-13,16-17,19,26,34H,4-9,14-15H2,1-3H3.

What are the key properties of ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate?

ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 561.67 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 66778557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).