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

C63H45N5O6S2 — CID 146345920

IUPAC2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccc(-c3cnc(CCc4ccc(OCc5ccccc5-c5cccnc5)c5c(C(=O)O)cc(-c6csc7ccccc67)nc45)cn3)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C63H45N5O6S2/c1-2-38-22-25-54(58-47(62(69)70)28-51(67-60(38)58)49-35-75-56-15-7-5-13-45(49)56)73-33-37-17-19-39(20-18-37)53-32-65-43(31-66-53)24-21-40-23-26-55(74-34-42-10-3-4-12-44(42)41-11-9-27-64-30-41)59-48(63(71)72)29-52(68-61(40)59)50-36-76-57-16-8-6-14-46(50)57/h3-20,22-23,25-32,35-36H,2,21,24,33-34H2,1H3,(H,69,70)(H,71,72)
InChIKeyNLLDAGHPGOLHJW-UHFFFAOYSA-N
MW1032.22 g/mol
LogP14.97
Rot. Bonds16

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

2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid (PubChem CID 146345920) has the molecular formula C63H45N5O6S2 and a molecular weight of 1032.22 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
PubChem CID146345920
Molecular FormulaC63H45N5O6S2
Molecular Weight1032.22 g/mol
Exact Mass1031.28
IUPAC Name2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccc(-c3cnc(CCc4ccc(OCc5ccccc5-c5cccnc5)c5c(C(=O)O)cc(-c6csc7ccccc67)nc45)cn3)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C63H45N5O6S2/c1-2-38-22-25-54(58-47(62(69)70)28-51(67-60(38)58)49-35-75-56-15-7-5-13-45(49)56)73-33-37-17-19-39(20-18-37)53-32-65-43(31-66-53)24-21-40-23-26-55(74-34-42-10-3-4-12-44(42)41-11-9-27-64-30-41)59-48(63(71)72)29-52(68-61(40)59)50-36-76-57-16-8-6-14-46(50)57/h3-20,22-23,25-32,35-36H,2,21,24,33-34H2,1H3,(H,69,70)(H,71,72)
InChIKeyNLLDAGHPGOLHJW-UHFFFAOYSA-N
XLogP14.97
TPSA157.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.22
LogP ≤ 514.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]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-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid (CID 146345920) is 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid is CCc1ccc(OCc2ccc(-c3cnc(CCc4ccc(OCc5ccccc5-c5cccnc5)c5c(C(=O)O)cc(-c6csc7ccccc67)nc45)cn3)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
The InChIKey is NLLDAGHPGOLHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N5O6S2/c1-2-38-22-25-54(58-47(62(69)70)28-51(67-60(38)58)49-35-75-56-15-7-5-13-45(49)56)73-33-37-17-19-39(20-18-37)53-32-65-43(31-66-53)24-21-40-23-26-55(74-34-42-10-3-4-12-44(42)41-11-9-27-64-30-41)59-48(63(71)72)29-52(68-61(40)59)50-36-76-57-16-8-6-14-46(50)57/h3-20,22-23,25-32,35-36H,2,21,24,33-34H2,1H3,(H,69,70)(H,71,72).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid has a molecular weight of 1032.22 g/mol, XLogP of 14.97, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-5-[[4-[5-[2-[2-(1-benzothiophen-3-yl)-4-carboxy-5-[(2-pyridin-3-ylphenyl)methoxy]quinolin-8-yl]ethyl]pyrazin-2-yl]phenyl]methoxy]-8-ethylquinoline-4-carboxylic acid is sourced from PubChem (CID 146345920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).