7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid

C54H32N8O8S6 — CID 88968280

IUPAC7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
SMILESO=C(O)C1=C2OCCOC2C(c2cc(-c3cc(-c4ccc(-c5cccc6nsnc56)s4)ccn3)nc(-c3cc(-c4sc(C(=O)O)c5c4OCCO5)cc(-c4cc(-c5ccc(-c6cccc7nsnc67)s5)ccn4)n3)c2)S1
InChIInChI=1S/C54H32N8O8S6/c63-53(64)51-47-45(67-15-17-69-47)49(73-51)27-21-35(33-19-25(11-13-55-33)39-7-9-41(71-39)29-3-1-5-31-43(29)61-75-59-31)57-37(23-27)38-24-28(50-46-48(70-18-16-68-46)52(74-50)54(65)66)22-36(58-38)34-20-26(12-14-56-34)40-8-10-42(72-40)30-4-2-6-32-44(30)62-76-60-32/h1-14,19-24,45,49H,15-18H2,(H,63,64)(H,65,66)
InChIKeyMPQRUMZBRWGHAC-UHFFFAOYSA-N
MW1113.30 g/mol
LogP12.77
Rot. Bonds11

About 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid

7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid (PubChem CID 88968280) has the molecular formula C54H32N8O8S6 and a molecular weight of 1113.30 g/mol. Its IUPAC name is 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
PubChem CID88968280
Molecular FormulaC54H32N8O8S6
Molecular Weight1113.30 g/mol
Exact Mass1112.07
IUPAC Name7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
SMILESO=C(O)C1=C2OCCOC2C(c2cc(-c3cc(-c4ccc(-c5cccc6nsnc56)s4)ccn3)nc(-c3cc(-c4sc(C(=O)O)c5c4OCCO5)cc(-c4cc(-c5ccc(-c6cccc7nsnc67)s5)ccn4)n3)c2)S1
InChIInChI=1S/C54H32N8O8S6/c63-53(64)51-47-45(67-15-17-69-47)49(73-51)27-21-35(33-19-25(11-13-55-33)39-7-9-41(71-39)29-3-1-5-31-43(29)61-75-59-31)57-37(23-27)38-24-28(50-46-48(70-18-16-68-46)52(74-50)54(65)66)22-36(58-38)34-20-26(12-14-56-34)40-8-10-42(72-40)30-4-2-6-32-44(30)62-76-60-32/h1-14,19-24,45,49H,15-18H2,(H,63,64)(H,65,66)
InChIKeyMPQRUMZBRWGHAC-UHFFFAOYSA-N
XLogP12.77
TPSA214.64 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.30
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid?
The IUPAC name of 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid (CID 88968280) is 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid.
What is the SMILES notation for 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid?
The canonical SMILES for 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid is O=C(O)C1=C2OCCOC2C(c2cc(-c3cc(-c4ccc(-c5cccc6nsnc56)s4)ccn3)nc(-c3cc(-c4sc(C(=O)O)c5c4OCCO5)cc(-c4cc(-c5ccc(-c6cccc7nsnc67)s5)ccn4)n3)c2)S1.
What is the InChIKey of 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid?
The InChIKey is MPQRUMZBRWGHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N8O8S6/c63-53(64)51-47-45(67-15-17-69-47)49(73-51)27-21-35(33-19-25(11-13-55-33)39-7-9-41(71-39)29-3-1-5-31-43(29)61-75-59-31)57-37(23-27)38-24-28(50-46-48(70-18-16-68-46)52(74-50)54(65)66)22-36(58-38)34-20-26(12-14-56-34)40-8-10-42(72-40)30-4-2-6-32-44(30)62-76-60-32/h1-14,19-24,45,49H,15-18H2,(H,63,64)(H,65,66).
What are the key properties of 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid?
7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid has a molecular weight of 1113.30 g/mol, XLogP of 12.77, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-6-[6-[4-[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2-pyridinyl]-4-(5-carboxy-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl)-2-pyridinyl]-4-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid is sourced from PubChem (CID 88968280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).