2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid

C32H23N3O6S3 — CID 129140534

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid
SMILESCc1ccsc1-c1sc(-c2ccc(C3C=CN=C(c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)C3)s2)c2c1OCCO2
InChIInChI=1S/C32H23N3O6S3/c1-16-6-11-42-28(16)30-27-26(40-9-10-41-27)29(44-30)25-3-2-24(43-25)17-4-7-33-20(12-17)22-14-19(32(38)39)15-23(35-22)21-13-18(31(36)37)5-8-34-21/h2-8,11,13-15,17H,9-10,12H2,1H3,(H,36,37)(H,38,39)
InChIKeyCSFGCRYDYAJPAT-UHFFFAOYSA-N
MW641.75 g/mol
LogP7.63
Rot. Bonds7

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid (PubChem CID 129140534) has the molecular formula C32H23N3O6S3 and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid
PubChem CID129140534
Molecular FormulaC32H23N3O6S3
Molecular Weight641.75 g/mol
Exact Mass641.07
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid
SMILESCc1ccsc1-c1sc(-c2ccc(C3C=CN=C(c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)C3)s2)c2c1OCCO2
InChIInChI=1S/C32H23N3O6S3/c1-16-6-11-42-28(16)30-27-26(40-9-10-41-27)29(44-30)25-3-2-24(43-25)17-4-7-33-20(12-17)22-14-19(32(38)39)15-23(35-22)21-13-18(31(36)37)5-8-34-21/h2-8,11,13-15,17H,9-10,12H2,1H3,(H,36,37)(H,38,39)
InChIKeyCSFGCRYDYAJPAT-UHFFFAOYSA-N
XLogP7.63
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070002
[3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate
CID 157314168
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070316
2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid
CID 129070209
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-[3-carboxy-6-ethyl-5-[4-[5-[7-(2-methylthiophen-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]cyclohex-2-en-1-yl]pyridine-4-carboxylic acid
CID 129140535
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-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
2,4-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
CID 153435207
2-(4-carboxy-2-pyridinyl)-6-[4-(5-naphthalen-2-ylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 145055132
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid (CID 129140534) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid is Cc1ccsc1-c1sc(-c2ccc(C3C=CN=C(c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)C3)s2)c2c1OCCO2.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The InChIKey is CSFGCRYDYAJPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O6S3/c1-16-6-11-42-28(16)30-27-26(40-9-10-41-27)29(44-30)25-3-2-24(43-25)17-4-7-33-20(12-17)22-14-19(32(38)39)15-23(35-22)21-13-18(31(36)37)5-8-34-21/h2-8,11,13-15,17H,9-10,12H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid has a molecular weight of 641.75 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-3,4-dihydropyridin-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 129140534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).