2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid

C59H44N4O6S2 — CID 129027405

IUPAC2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccc(CCCc3ccc(OCc4ccc(-c5cnccn5)cc4)c4c(C(=O)O)cc(-c5csc6ccccc56)nc34)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C59H44N4O6S2/c1-2-38-22-24-50(54-43(58(64)65)28-47(62-56(38)54)45-33-70-52-12-5-3-10-41(45)52)68-31-36-16-14-35(15-17-36)8-7-9-40-23-25-51(69-32-37-18-20-39(21-19-37)49-30-60-26-27-61-49)55-44(59(66)67)29-48(63-57(40)55)46-34-71-53-13-6-4-11-42(46)53/h3-6,10-30,33-34H,2,7-9,31-32H2,1H3,(H,64,65)(H,66,67)
InChIKeyHXSHBSJXVRGOTO-UHFFFAOYSA-N
MW969.16 g/mol
LogP14.30
Rot. Bonds16

About 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid

2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid (PubChem CID 129027405) has the molecular formula C59H44N4O6S2 and a molecular weight of 969.16 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
PubChem CID129027405
Molecular FormulaC59H44N4O6S2
Molecular Weight969.16 g/mol
Exact Mass968.27
IUPAC Name2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccc(CCCc3ccc(OCc4ccc(-c5cnccn5)cc4)c4c(C(=O)O)cc(-c5csc6ccccc56)nc34)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C59H44N4O6S2/c1-2-38-22-24-50(54-43(58(64)65)28-47(62-56(38)54)45-33-70-52-12-5-3-10-41(45)52)68-31-36-16-14-35(15-17-36)8-7-9-40-23-25-51(69-32-37-18-20-39(21-19-37)49-30-60-26-27-61-49)55-44(59(66)67)29-48(63-57(40)55)46-34-71-53-13-6-4-11-42(46)53/h3-6,10-30,33-34H,2,7-9,31-32H2,1H3,(H,64,65)(H,66,67)
InChIKeyHXSHBSJXVRGOTO-UHFFFAOYSA-N
XLogP14.30
TPSA144.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.16
LogP ≤ 514.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid (CID 129027405) is 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid is CCc1ccc(OCc2ccc(CCCc3ccc(OCc4ccc(-c5cnccn5)cc4)c4c(C(=O)O)cc(-c5csc6ccccc56)nc34)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The InChIKey is HXSHBSJXVRGOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N4O6S2/c1-2-38-22-24-50(54-43(58(64)65)28-47(62-56(38)54)45-33-70-52-12-5-3-10-41(45)52)68-31-36-16-14-35(15-17-36)8-7-9-40-23-25-51(69-32-37-18-20-39(21-19-37)49-30-60-26-27-61-49)55-44(59(66)67)29-48(63-57(40)55)46-34-71-53-13-6-4-11-42(46)53/h3-6,10-30,33-34H,2,7-9,31-32H2,1H3,(H,64,65)(H,66,67).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid has a molecular weight of 969.16 g/mol, XLogP of 14.30, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(4-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid is sourced from PubChem (CID 129027405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).