5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid

C19H18N2O2S — CID 58657078

IUPAC5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc(NCCCc3ccccc3)n2)s1
InChIInChI=1S/C19H18N2O2S/c22-19(23)17-12-11-16(24-17)15-9-4-10-18(21-15)20-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-12H,5,8,13H2,(H,20,21)(H,22,23)
InChIKeyPNNLPPOAEHNXCS-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.55
Rot. Bonds7

About 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid

5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 58657078) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid
PubChem CID58657078
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc(NCCCc3ccccc3)n2)s1
InChIInChI=1S/C19H18N2O2S/c22-19(23)17-12-11-16(24-17)15-9-4-10-18(21-15)20-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-12H,5,8,13H2,(H,20,21)(H,22,23)
InChIKeyPNNLPPOAEHNXCS-UHFFFAOYSA-N
XLogP4.55
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid (CID 58657078) is 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cccc(NCCCc3ccccc3)n2)s1.
What is the InChIKey of 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is PNNLPPOAEHNXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-19(23)17-12-11-16(24-17)15-9-4-10-18(21-15)20-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-12H,5,8,13H2,(H,20,21)(H,22,23).
What are the key properties of 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid?
5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58657078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).