2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C32H23N3O5S — CID 145055071

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCC1(C)C(c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)=CC=C1c1ccc(-c2ccco2)s1
InChIInChI=1S/C32H23N3O5S/c1-32(2)21(5-6-22(32)28-7-8-29(41-28)27-4-3-13-40-27)18-9-11-33-23(14-18)25-16-20(31(38)39)17-26(35-25)24-15-19(30(36)37)10-12-34-24/h3-17H,1-2H3,(H,36,37)(H,38,39)
InChIKeyZHUAGRQKIXHUHK-UHFFFAOYSA-N
MW561.62 g/mol
LogP7.43
Rot. Bonds7

About 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055071) has the molecular formula C32H23N3O5S and a molecular weight of 561.62 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145055071
Molecular FormulaC32H23N3O5S
Molecular Weight561.62 g/mol
Exact Mass561.14
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCC1(C)C(c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)=CC=C1c1ccc(-c2ccco2)s1
InChIInChI=1S/C32H23N3O5S/c1-32(2)21(5-6-22(32)28-7-8-29(41-28)27-4-3-13-40-27)18-9-11-33-23(14-18)25-16-20(31(38)39)17-26(35-25)24-15-19(30(36)37)10-12-34-24/h3-17H,1-2H3,(H,36,37)(H,38,39)
InChIKeyZHUAGRQKIXHUHK-UHFFFAOYSA-N
XLogP7.43
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055071) is 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid is CC1(C)C(c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)=CC=C1c1ccc(-c2ccco2)s1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is ZHUAGRQKIXHUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O5S/c1-32(2)21(5-6-22(32)28-7-8-29(41-28)27-4-3-13-40-27)18-9-11-33-23(14-18)25-16-20(31(38)39)17-26(35-25)24-15-19(30(36)37)10-12-34-24/h3-17H,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 561.62 g/mol, XLogP of 7.43, 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-[4-[5-(furan-2-yl)thiophen-2-yl]-5,5-dimethylcyclopenta-1,3-dien-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).