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

C35H30N2O6S3 — CID 129140535

About 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

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 (PubChem CID 129140535) has the molecular formula C35H30N2O6S3 and a molecular weight of 670.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 129140535
• Molecular Formula: C35H30N2O6S3
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.13
• IUPAC Name: 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
• SMILES: CCC1C(c2cc(C(=O)O)ccn2)C=C(C(=O)O)CC1c1cc(-c2ccc(-c3sc(-c4ccsc4C)c4c3OCCO4)s2)ccn1
• InChI: InChI=1S/C35H30N2O6S3/c1-3-22-24(14-21(35(40)41)15-25(22)27-17-20(34(38)39)7-10-37-27)26-16-19(6-9-36-26)28-4-5-29(45-28)33-31-30(42-11-12-43-31)32(46-33)23-8-13-44-18(23)2/h4-10,13,15-17,22,24-25H,3,11-12,14H2,1-2H3,(H,38,39)(H,40,41)
• InChIKey: OMMXGEFWYFGKBL-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 118.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1C(c2cc(C(=O)O)ccn2)C=C(C(=O)O)CC1c1cc(-c2ccc(-c3sc(-c4ccsc4C)c4c3OCCO4)s2)ccn1.

What is the InChIKey of 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?

The InChIKey is OMMXGEFWYFGKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O6S3/c1-3-22-24(14-21(35(40)41)15-25(22)27-17-20(34(38)39)7-10-37-27)26-16-19(6-9-36-26)28-4-5-29(45-28)33-31-30(42-11-12-43-31)32(46-33)23-8-13-44-18(23)2/h4-10,13,15-17,22,24-25H,3,11-12,14H2,1-2H3,(H,38,39)(H,40,41).

What are the key properties of 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?

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 has a molecular weight of 670.83 g/mol, XLogP of 8.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 129140535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).