5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid

C20H12N2O4S2 — CID 66985720

IUPAC5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1
InChIInChI=1S/C20H12N2O4S2/c23-19(24)17-3-1-15(27-17)11-5-7-21-13(9-11)14-10-12(6-8-22-14)16-2-4-18(28-16)20(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKeyIKKLKBMQKMNRDL-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.00
Rot. Bonds5

About 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid

5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 66985720) has the molecular formula C20H12N2O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
PubChem CID66985720
Molecular FormulaC20H12N2O4S2
Molecular Weight408.46 g/mol
Exact Mass408.02
IUPAC Name5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1
InChIInChI=1S/C20H12N2O4S2/c23-19(24)17-3-1-15(27-17)11-5-7-21-13(9-11)14-10-12(6-8-22-14)16-2-4-18(28-16)20(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKeyIKKLKBMQKMNRDL-UHFFFAOYSA-N
XLogP5.00
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid (CID 66985720) is 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1.
What is the InChIKey of 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is IKKLKBMQKMNRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4S2/c23-19(24)17-3-1-15(27-17)11-5-7-21-13(9-11)14-10-12(6-8-22-14)16-2-4-18(28-16)20(25)26/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid?
5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 66985720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).