5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid

C27H19NO2S2 — CID 162647026

IUPAC5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C27H19NO2S2/c29-27(30)26-18-17-25(32-26)24-16-15-23(31-24)19-11-13-22(14-12-19)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18H,(H,29,30)
InChIKeyMTQKSKYBOHDUQX-UHFFFAOYSA-N
MW453.59 g/mol
LogP8.31
Rot. Bonds6

About 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid

5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 162647026) has the molecular formula C27H19NO2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID162647026
Molecular FormulaC27H19NO2S2
Molecular Weight453.59 g/mol
Exact Mass453.09
IUPAC Name5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C27H19NO2S2/c29-27(30)26-18-17-25(32-26)24-16-15-23(31-24)19-11-13-22(14-12-19)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18H,(H,29,30)
InChIKeyMTQKSKYBOHDUQX-UHFFFAOYSA-N
XLogP8.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid (CID 162647026) is 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.
What is the InChIKey of 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is MTQKSKYBOHDUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO2S2/c29-27(30)26-18-17-25(32-26)24-16-15-23(31-24)19-11-13-22(14-12-19)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18H,(H,29,30).
What are the key properties of 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?
5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 453.59 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 162647026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).