3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid

C29H23NO2S2 — CID 162662762

IUPAC3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C29H23NO2S2/c31-29(32)20-16-25-15-17-27(33-25)28-19-18-26(34-28)21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-15,17-19H,16,20H2,(H,31,32)
InChIKeyIWPLJTARNRADHT-UHFFFAOYSA-N
MW481.64 g/mol
LogP8.63
Rot. Bonds8

About 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid

3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid (PubChem CID 162662762) has the molecular formula C29H23NO2S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid
PubChem CID162662762
Molecular FormulaC29H23NO2S2
Molecular Weight481.64 g/mol
Exact Mass481.12
IUPAC Name3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C29H23NO2S2/c31-29(32)20-16-25-15-17-27(33-25)28-19-18-26(34-28)21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-15,17-19H,16,20H2,(H,31,32)
InChIKeyIWPLJTARNRADHT-UHFFFAOYSA-N
XLogP8.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid (CID 162662762) is 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.
What is the InChIKey of 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid?
The InChIKey is IWPLJTARNRADHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2S2/c31-29(32)20-16-25-15-17-27(33-25)28-19-18-26(34-28)21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-15,17-19H,16,20H2,(H,31,32).
What are the key properties of 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid?
3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid has a molecular weight of 481.64 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 162662762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).