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

C87H65N5O9S3 — CID 129027992

IUPAC2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccc(CCc3ccc(OCc4ccc(CCCc5ccc(OCc6ccccc6-c6cnccn6)c6c(C(=O)O)cc(-c7csc8ccccc78)nc56)cc4)c4c(C(=O)O)cc(-c5csc6ccccc56)nc34)c(C)c2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C87H65N5O9S3/c1-3-54-31-34-73(79-63(85(93)94)40-69(90-82(54)79)66-47-102-76-20-9-6-17-60(66)76)100-45-53-27-28-55(50(2)39-53)29-30-57-33-36-74(80-64(86(95)96)41-71(92-84(57)80)68-49-104-78-22-11-8-19-62(68)78)99-44-52-25-23-51(24-26-52)13-12-15-56-32-35-75(101-46-58-14-4-5-16-59(58)72-43-88-37-38-89-72)81-65(87(97)98)42-70(91-83(56)81)67-48-103-77-21-10-7-18-61(67)77/h4-11,14,16-28,31-43,47-49H,3,12-13,15,29-30,44-46H2,1-2H3,(H,93,94)(H,95,96)(H,97,98)
InChIKeyRQBCLQHYXVIEFE-UHFFFAOYSA-N
MW1420.70 g/mol
LogP21.10
Rot. Bonds24

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

2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid (PubChem CID 129027992) has the molecular formula C87H65N5O9S3 and a molecular weight of 1420.70 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
PubChem CID129027992
Molecular FormulaC87H65N5O9S3
Molecular Weight1420.70 g/mol
Exact Mass1419.39
IUPAC Name2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccc(CCc3ccc(OCc4ccc(CCCc5ccc(OCc6ccccc6-c6cnccn6)c6c(C(=O)O)cc(-c7csc8ccccc78)nc56)cc4)c4c(C(=O)O)cc(-c5csc6ccccc56)nc34)c(C)c2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C87H65N5O9S3/c1-3-54-31-34-73(79-63(85(93)94)40-69(90-82(54)79)66-47-102-76-20-9-6-17-60(66)76)100-45-53-27-28-55(50(2)39-53)29-30-57-33-36-74(80-64(86(95)96)41-71(92-84(57)80)68-49-104-78-22-11-8-19-62(68)78)99-44-52-25-23-51(24-26-52)13-12-15-56-32-35-75(101-46-58-14-4-5-16-59(58)72-43-88-37-38-89-72)81-65(87(97)98)42-70(91-83(56)81)67-48-103-77-21-10-7-18-61(67)77/h4-11,14,16-28,31-43,47-49H,3,12-13,15,29-30,44-46H2,1-2H3,(H,93,94)(H,95,96)(H,97,98)
InChIKeyRQBCLQHYXVIEFE-UHFFFAOYSA-N
XLogP21.10
TPSA204.04 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.70
LogP ≤ 521.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]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-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid (CID 129027992) is 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid is CCc1ccc(OCc2ccc(CCc3ccc(OCc4ccc(CCCc5ccc(OCc6ccccc6-c6cnccn6)c6c(C(=O)O)cc(-c7csc8ccccc78)nc56)cc4)c4c(C(=O)O)cc(-c5csc6ccccc56)nc34)c(C)c2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The InChIKey is RQBCLQHYXVIEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H65N5O9S3/c1-3-54-31-34-73(79-63(85(93)94)40-69(90-82(54)79)66-47-102-76-20-9-6-17-60(66)76)100-45-53-27-28-55(50(2)39-53)29-30-57-33-36-74(80-64(86(95)96)41-71(92-84(57)80)68-49-104-78-22-11-8-19-62(68)78)99-44-52-25-23-51(24-26-52)13-12-15-56-32-35-75(101-46-58-14-4-5-16-59(58)72-43-88-37-38-89-72)81-65(87(97)98)42-70(91-83(56)81)67-48-103-77-21-10-7-18-61(67)77/h4-11,14,16-28,31-43,47-49H,3,12-13,15,29-30,44-46H2,1-2H3,(H,93,94)(H,95,96)(H,97,98).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid has a molecular weight of 1420.70 g/mol, XLogP of 21.10, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-5-[[4-[2-[2-(1-benzothiophen-3-yl)-5-[[4-[3-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyrazin-2-ylphenyl)methoxy]quinolin-8-yl]propyl]phenyl]methoxy]-4-carboxyquinolin-8-yl]ethyl]-3-methylphenyl]methoxy]-8-ethylquinoline-4-carboxylic acid is sourced from PubChem (CID 129027992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).