3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C25H30F3N5O4S — CID 155542254

IUPAC3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N5O2S.C2HF3O2/c1-3-30-19-14-16(5-7-18(19)28-12-10-25-11-13-28)8-9-26-22(29)21-20(24)17-6-4-15(2)27-23(17)31-21;3-2(4,5)1(6)7/h4-7,14,25H,3,8-13,24H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyOCPVNAJFFYOBIR-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.60
Rot. Bonds7

About 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155542254) has the molecular formula C25H30F3N5O4S and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155542254
Molecular FormulaC25H30F3N5O4S
Molecular Weight553.61 g/mol
Exact Mass553.20
IUPAC Name3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N5O2S.C2HF3O2/c1-3-30-19-14-16(5-7-18(19)28-12-10-25-11-13-28)8-9-26-22(29)21-20(24)17-6-4-15(2)27-23(17)31-21;3-2(4,5)1(6)7/h4-7,14,25H,3,8-13,24H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyOCPVNAJFFYOBIR-UHFFFAOYSA-N
XLogP3.60
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155542254) is 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CCOc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OCPVNAJFFYOBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.C2HF3O2/c1-3-30-19-14-16(5-7-18(19)28-12-10-25-11-13-28)8-9-26-22(29)21-20(24)17-6-4-15(2)27-23(17)31-21;3-2(4,5)1(6)7/h4-7,14,25H,3,8-13,24H2,1-2H3,(H,26,29);(H,6,7).
What are the key properties of 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.61 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155542254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).