2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid

C25H16N3O4S2- — CID 144975742

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(/C=C/c4cc5sccc5s4)C=C[N-]3)n2)c1
InChIInChI=1S/C25H16N3O4S2/c29-24(30)15-4-7-27-19(10-15)21-12-16(25(31)32)11-20(28-21)18-9-14(3-6-26-18)1-2-17-13-23-22(34-17)5-8-33-23/h1-13,18H,(H,29,30)(H,31,32)/q-1/b2-1+
InChIKeyIHBWGRTVNGEFSQ-OWOJBTEDSA-N
MW486.55 g/mol
LogP6.40
Rot. Bonds6

About 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid (PubChem CID 144975742) has the molecular formula C25H16N3O4S2- and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid
PubChem CID144975742
Molecular FormulaC25H16N3O4S2-
Molecular Weight486.55 g/mol
Exact Mass486.06
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(/C=C/c4cc5sccc5s4)C=C[N-]3)n2)c1
InChIInChI=1S/C25H16N3O4S2/c29-24(30)15-4-7-27-19(10-15)21-12-16(25(31)32)11-20(28-21)18-9-14(3-6-26-18)1-2-17-13-23-22(34-17)5-8-33-23/h1-13,18H,(H,29,30)(H,31,32)/q-1/b2-1+
InChIKeyIHBWGRTVNGEFSQ-OWOJBTEDSA-N
XLogP6.40
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid (CID 144975742) is 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(/C=C/c4cc5sccc5s4)C=C[N-]3)n2)c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid?
The InChIKey is IHBWGRTVNGEFSQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H16N3O4S2/c29-24(30)15-4-7-27-19(10-15)21-12-16(25(31)32)11-20(28-21)18-9-14(3-6-26-18)1-2-17-13-23-22(34-17)5-8-33-23/h1-13,18H,(H,29,30)(H,31,32)/q-1/b2-1+.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 144975742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).