2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

C35H22N4O4S — CID 126729571

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1
InChIInChI=1S/C35H22N4O4S/c40-34(41)24-16-18-37-30(20-24)32-22-25(35(42)43)21-31(38-32)29-19-23(15-17-36-29)11-12-28-13-14-33(44-28)39(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-10,13-22H,(H,40,41)(H,42,43)
InChIKeyNNKWVBDPGAYVIX-UHFFFAOYSA-N
MW594.65 g/mol
LogP7.53
Rot. Bonds7

About 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 126729571) has the molecular formula C35H22N4O4S and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID126729571
Molecular FormulaC35H22N4O4S
Molecular Weight594.65 g/mol
Exact Mass594.14
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1
InChIInChI=1S/C35H22N4O4S/c40-34(41)24-16-18-37-30(20-24)32-22-25(35(42)43)21-31(38-32)29-19-23(15-17-36-29)11-12-28-13-14-33(44-28)39(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-10,13-22H,(H,40,41)(H,42,43)
InChIKeyNNKWVBDPGAYVIX-UHFFFAOYSA-N
XLogP7.53
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 126729571) is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is NNKWVBDPGAYVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O4S/c40-34(41)24-16-18-37-30(20-24)32-22-25(35(42)43)21-31(38-32)29-19-23(15-17-36-29)11-12-28-13-14-33(44-28)39(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-10,13-22H,(H,40,41)(H,42,43).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 594.65 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126729571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).