N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C₂₂H₂₃F₆N₃O₅S₂ — CID 175769521

About N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175769521) has the molecular formula C₂₂H₂₃F₆N₃O₅S₂ and a molecular weight of 587.56 g/mol. Its IUPAC name is N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175769521
• Molecular Formula: C₂₂H₂₃F₆N₃O₅S₂
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.10
• IUPAC Name: N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCCSc1ccc(NC(=O)c2ccc(C3=CCNCC3)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N3OS2.2C2HF3O2/c19-9-12-23-15-3-1-14(2-4-15)21-18(22)17-6-5-16(24-17)13-7-10-20-11-8-13;2*3-2(4,5)1(6)7/h1-7,20H,8-12,19H2,(H,21,22);2*(H,6,7)
• InChIKey: GLSSDKFNGKKZMW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175769521) is N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is NCCSc1ccc(NC(=O)c2ccc(C3=CCNCC3)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GLSSDKFNGKKZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2.2C2HF3O2/c19-9-12-23-15-3-1-14(2-4-15)21-18(22)17-6-5-16(24-17)13-7-10-20-11-8-13;2*3-2(4,5)1(6)7/h1-7,20H,8-12,19H2,(H,21,22);2*(H,6,7).

What are the key properties of N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175769521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175769521 — identifiers, structure, computed properties (public domain)

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