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

C30H19N3O4S3 — CID 129070306

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCc1sccc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)s1
InChIInChI=1S/C30H19N3O4S3/c1-16-20(8-11-38-16)26-3-5-28(40-26)27-4-2-25(39-27)17-6-9-31-21(12-17)23-14-19(30(36)37)15-24(33-23)22-13-18(29(34)35)7-10-32-22/h2-15H,1H3,(H,34,35)(H,36,37)
InChIKeyQXDLNHBCEGHMMC-UHFFFAOYSA-N
MW581.70 g/mol
LogP8.10
Rot. Bonds7

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

2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 129070306) has the molecular formula C30H19N3O4S3 and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID129070306
Molecular FormulaC30H19N3O4S3
Molecular Weight581.70 g/mol
Exact Mass581.05
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCc1sccc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)s1
InChIInChI=1S/C30H19N3O4S3/c1-16-20(8-11-38-16)26-3-5-28(40-26)27-4-2-25(39-27)17-6-9-31-21(12-17)23-14-19(30(36)37)15-24(33-23)22-13-18(29(34)35)7-10-32-22/h2-15H,1H3,(H,34,35)(H,36,37)
InChIKeyQXDLNHBCEGHMMC-UHFFFAOYSA-N
XLogP8.10
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 129070306) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-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-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is Cc1sccc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)s1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is QXDLNHBCEGHMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O4S3/c1-16-20(8-11-38-16)26-3-5-28(40-26)27-4-2-25(39-27)17-6-9-31-21(12-17)23-14-19(30(36)37)15-24(33-23)22-13-18(29(34)35)7-10-32-22/h2-15H,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 581.70 g/mol, XLogP of 8.10, 7 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-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 129070306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).