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

C24H28F6N2O3S — CID 89345215

IUPACpropan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C2=C(CCS2)N1C(=O)OC(C)C
InChIInChI=1S/C24H28F6N2O3S/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/h8-10,13,18,20H,5-7,11-12H2,1-4H3
InChIKeyQLVILEBMYFMYBH-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.82
Rot. Bonds5

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

propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate (PubChem CID 89345215) has the molecular formula C24H28F6N2O3S and a molecular weight of 538.55 g/mol. Its IUPAC name is propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate
PubChem CID89345215
Molecular FormulaC24H28F6N2O3S
Molecular Weight538.55 g/mol
Exact Mass538.17
IUPAC Namepropan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C2=C(CCS2)N1C(=O)OC(C)C
InChIInChI=1S/C24H28F6N2O3S/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/h8-10,13,18,20H,5-7,11-12H2,1-4H3
InChIKeyQLVILEBMYFMYBH-UHFFFAOYSA-N
XLogP6.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-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-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate (CID 89345215) is propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-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-3,5,6,7-tetrahydro-2H-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-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C2=C(CCS2)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate?
The InChIKey is QLVILEBMYFMYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6N2O3S/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/h8-10,13,18,20H,5-7,11-12H2,1-4H3.
What are the key properties of propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate?
propan-2-yl 7-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-5-ethyl-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 6.82, 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-3,5,6,7-tetrahydro-2H-thieno[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 89345215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).