2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C35H29N3O5S2 — CID 145055127

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)o1
InChIInChI=1S/C35H29N3O5S2/c1-2-3-4-5-6-21-13-16-44-33(21)30-8-7-29(43-30)32-10-9-31(45-32)22-11-14-36-25(17-22)27-19-24(35(41)42)20-28(38-27)26-18-23(34(39)40)12-15-37-26/h7-20H,2-6H2,1H3,(H,39,40)(H,41,42)
InChIKeySBNWOSFQWNFZTC-UHFFFAOYSA-N
MW635.77 g/mol
LogP9.44
Rot. Bonds12

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055127) has the molecular formula C35H29N3O5S2 and a molecular weight of 635.77 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145055127
Molecular FormulaC35H29N3O5S2
Molecular Weight635.77 g/mol
Exact Mass635.15
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)o1
InChIInChI=1S/C35H29N3O5S2/c1-2-3-4-5-6-21-13-16-44-33(21)30-8-7-29(43-30)32-10-9-31(45-32)22-11-14-36-25(17-22)27-19-24(35(41)42)20-28(38-27)26-18-23(34(39)40)12-15-37-26/h7-20H,2-6H2,1H3,(H,39,40)(H,41,42)
InChIKeySBNWOSFQWNFZTC-UHFFFAOYSA-N
XLogP9.44
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 51001709
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-2-ylpyridine
CID 44423803
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423810
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423829
4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
4-[[5-(6-Methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
CID 46886022
4-(5-Chlorofuran-2-yl)-2-pyridin-2-yl-6-thiophen-3-ylpyridine
CID 46229276
Ruthenium(II)
CID 166593992
4-[4-[4-[3-(2-Fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid
CID 58167886
2-(4-carboxy-3,4-dihydropyridin-6-yl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)thiophen-2-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-3,6-dihydro-2H-pyridin-1-id-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145055026
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate
CID 145155816

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055127) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)o1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is SBNWOSFQWNFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O5S2/c1-2-3-4-5-6-21-13-16-44-33(21)30-8-7-29(43-30)32-10-9-31(45-32)22-11-14-36-25(17-22)27-19-24(35(41)42)20-28(38-27)26-18-23(34(39)40)12-15-37-26/h7-20H,2-6H2,1H3,(H,39,40)(H,41,42).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 635.77 g/mol, XLogP of 9.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-hexylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).