5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid

C26H31N3O4S2 — CID 91201914

IUPAC5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid
SMILESCCN(C(=O)CCC(NC(=O)c1cc2ccsc2s1)C(=O)O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O4S2/c1-2-29(20-10-13-28(14-11-20)17-18-6-4-3-5-7-18)23(30)9-8-21(25(32)33)27-24(31)22-16-19-12-15-34-26(19)35-22/h3-7,12,15-16,20-21H,2,8-11,13-14,17H2,1H3,(H,27,31)(H,32,33)
InChIKeyLNHBNJLGCWNMBW-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.44
Rot. Bonds10

About 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid

5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid (PubChem CID 91201914) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid
PubChem CID91201914
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC Name5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid
SMILESCCN(C(=O)CCC(NC(=O)c1cc2ccsc2s1)C(=O)O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O4S2/c1-2-29(20-10-13-28(14-11-20)17-18-6-4-3-5-7-18)23(30)9-8-21(25(32)33)27-24(31)22-16-19-12-15-34-26(19)35-22/h3-7,12,15-16,20-21H,2,8-11,13-14,17H2,1H3,(H,27,31)(H,32,33)
InChIKeyLNHBNJLGCWNMBW-UHFFFAOYSA-N
XLogP4.44
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid (CID 91201914) is 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid is CCN(C(=O)CCC(NC(=O)c1cc2ccsc2s1)C(=O)O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid?
The InChIKey is LNHBNJLGCWNMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-2-29(20-10-13-28(14-11-20)17-18-6-4-3-5-7-18)23(30)9-8-21(25(32)33)27-24(31)22-16-19-12-15-34-26(19)35-22/h3-7,12,15-16,20-21H,2,8-11,13-14,17H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid?
5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid has a molecular weight of 513.69 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid is sourced from PubChem (CID 91201914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).