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

C29H34F3N3O3S — CID 66778557

IUPACethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2sc3cc(C(F)(F)F)cnc3c2C)C2CCCCC2)cc1
InChIInChI=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
InChIKeyOEPZMIYHGDRBLX-UHFFFAOYSA-N
MW561.67 g/mol
LogP7.38
Rot. Bonds9

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 Nameethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
PubChem CID66778557
Molecular FormulaC29H34F3N3O3S
Molecular Weight561.67 g/mol
Exact Mass561.23
IUPAC Nameethyl 3-[[4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2sc3cc(C(F)(F)F)cnc3c2C)C2CCCCC2)cc1
InChIInChI=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
InChIKeyOEPZMIYHGDRBLX-UHFFFAOYSA-N
XLogP7.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).