propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate

C24H26F6N2O3S — CID 11570109

About propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate

propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate (PubChem CID 11570109) has the molecular formula C24H26F6N2O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
• PubChem CID: 11570109
• Molecular Formula: C24H26F6N2O3S
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.16
• IUPAC Name: propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
• SMILES: CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2sccc2N1C(=O)OC(C)C
• InChI: InChI=1S/C24H26F6N2O3S/c1-5-18-11-20(21-19(6-7-36-21)32(18)22(34)35-13(2)3)31(14(4)33)12-15-8-16(23(25,26)27)10-17(9-15)24(28,29)30/h6-10,13,18,20H,5,11-12H2,1-4H3
• InChIKey: FWFBXCGTTOEINR-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?

The IUPAC name of propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate (CID 11570109) is propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate.

What is the SMILES notation for propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?

The canonical SMILES for propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2sccc2N1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?

The InChIKey is FWFBXCGTTOEINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O3S/c1-5-18-11-20(21-19(6-7-36-21)32(18)22(34)35-13(2)3)31(14(4)33)12-15-8-16(23(25,26)27)10-17(9-15)24(28,29)30/h6-10,13,18,20H,5,11-12H2,1-4H3.

What are the key properties of propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?

propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate has a molecular weight of 536.54 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 11570109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).