2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid

C30H21N3O4S2 — CID 126728690

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCC1(C)c2ccsc2-c2sc(/C=C/c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc21
InChIInChI=1S/C30H21N3O4S2/c1-30(2)20-7-10-38-26(20)27-21(30)15-19(39-27)4-3-16-5-8-31-22(11-16)24-13-18(29(36)37)14-25(33-24)23-12-17(28(34)35)6-9-32-23/h3-15H,1-2H3,(H,34,35)(H,36,37)/b4-3+
InChIKeyLJCZCLUULQMUGA-ONEGZZNKSA-N
MW551.65 g/mol
LogP7.20
Rot. Bonds6

About 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 126728690) has the molecular formula C30H21N3O4S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID126728690
Molecular FormulaC30H21N3O4S2
Molecular Weight551.65 g/mol
Exact Mass551.10
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCC1(C)c2ccsc2-c2sc(/C=C/c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc21
InChIInChI=1S/C30H21N3O4S2/c1-30(2)20-7-10-38-26(20)27-21(30)15-19(39-27)4-3-16-5-8-31-22(11-16)24-13-18(29(36)37)14-25(33-24)23-12-17(28(34)35)6-9-32-23/h3-15H,1-2H3,(H,34,35)(H,36,37)/b4-3+
InChIKeyLJCZCLUULQMUGA-ONEGZZNKSA-N
XLogP7.20
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 126728623
2-[4-[(E)-2-anthracen-2-ylethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
CID 126729563
2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
CID 126729562
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;10-[4-[(E)-2-[2-[4-[(E)-2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]-9,9-dimethylacridine;ruthenium(2+);diisothiocyanate
CID 145155865
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
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070322
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
2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-ethyl-2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine
CID 160626677
2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 126729656
2-(4-methyl-2-pyridinyl)-4-[(E)-2-[5-[(E)-2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]thiophen-2-yl]ethenyl]pyridine
CID 101461246
ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate
CID 59288309
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 126728690) is 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid is CC1(C)c2ccsc2-c2sc(/C=C/c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc21.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is LJCZCLUULQMUGA-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H21N3O4S2/c1-30(2)20-7-10-38-26(20)27-21(30)15-19(39-27)4-3-16-5-8-31-22(11-16)24-13-18(29(36)37)14-25(33-24)23-12-17(28(34)35)6-9-32-23/h3-15H,1-2H3,(H,34,35)(H,36,37)/b4-3+.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 551.65 g/mol, XLogP of 7.20, 6 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-[(E)-2-(7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126728690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).