2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid

C76H70N4O7S3 — CID 129027669

IUPAC2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OC2CCCCC2CCc2ccc(NC3CCCCC3CCc3cc(C(C)(C)C)cc4c(C(=O)O)cc(-c5csc6ccccc56)nc34)c3c(C(=O)O)cc(-c4csc5ccccc45)nc23)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C76H70N4O7S3/c1-5-42-31-33-64(69-54(75(85)86)38-62(79-71(42)69)57-41-90-67-25-15-10-20-50(57)67)87-63-22-12-7-17-44(63)27-28-45-30-32-59(68-53(74(83)84)37-61(80-72(45)68)56-40-89-66-24-14-9-19-49(56)66)77-58-21-11-6-16-43(58)26-29-46-34-47(76(2,3)4)35-51-52(73(81)82)36-60(78-70(46)51)55-39-88-65-23-13-8-18-48(55)65/h8-10,13-15,18-20,23-25,30-41,43-44,58,63,77H,5-7,11-12,16-17,21-22,26-29H2,1-4H3,(H,81,82)(H,83,84)(H,85,86)
InChIKeySCBAWUDWXSUZKZ-UHFFFAOYSA-N
MW1247.62 g/mol
LogP20.10
Rot. Bonds17

About 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid

2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid (PubChem CID 129027669) has the molecular formula C76H70N4O7S3 and a molecular weight of 1247.62 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid
PubChem CID129027669
Molecular FormulaC76H70N4O7S3
Molecular Weight1247.62 g/mol
Exact Mass1246.44
IUPAC Name2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OC2CCCCC2CCc2ccc(NC3CCCCC3CCc3cc(C(C)(C)C)cc4c(C(=O)O)cc(-c5csc6ccccc56)nc34)c3c(C(=O)O)cc(-c4csc5ccccc45)nc23)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C76H70N4O7S3/c1-5-42-31-33-64(69-54(75(85)86)38-62(79-71(42)69)57-41-90-67-25-15-10-20-50(57)67)87-63-22-12-7-17-44(63)27-28-45-30-32-59(68-53(74(83)84)37-61(80-72(45)68)56-40-89-66-24-14-9-19-49(56)66)77-58-21-11-6-16-43(58)26-29-46-34-47(76(2,3)4)35-51-52(73(81)82)36-60(78-70(46)51)55-39-88-65-23-13-8-18-48(55)65/h8-10,13-15,18-20,23-25,30-41,43-44,58,63,77H,5-7,11-12,16-17,21-22,26-29H2,1-4H3,(H,81,82)(H,83,84)(H,85,86)
InChIKeySCBAWUDWXSUZKZ-UHFFFAOYSA-N
XLogP20.10
TPSA171.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.62
LogP ≤ 520.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-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

Related Compounds

CID 165051512
CID 165051512
CID 126750962
CID 126750962
CID 126750983
CID 126750983
CID 126751029
CID 126751029
CID 126751035
CID 126751035
CID 126751080
CID 126751080
CID 126751081
CID 126751081
CID 126751083
CID 126751083
CID 126751097
CID 126751097
CID 126751173
CID 126751173
CID 126751188
CID 126751188
CID 126751224
CID 126751224

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid (CID 129027669) is 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid is CCc1ccc(OC2CCCCC2CCc2ccc(NC3CCCCC3CCc3cc(C(C)(C)C)cc4c(C(=O)O)cc(-c5csc6ccccc56)nc34)c3c(C(=O)O)cc(-c4csc5ccccc45)nc23)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid?
The InChIKey is SCBAWUDWXSUZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70N4O7S3/c1-5-42-31-33-64(69-54(75(85)86)38-62(79-71(42)69)57-41-90-67-25-15-10-20-50(57)67)87-63-22-12-7-17-44(63)27-28-45-30-32-59(68-53(74(83)84)37-61(80-72(45)68)56-40-89-66-24-14-9-19-49(56)66)77-58-21-11-6-16-43(58)26-29-46-34-47(76(2,3)4)35-51-52(73(81)82)36-60(78-70(46)51)55-39-88-65-23-13-8-18-48(55)65/h8-10,13-15,18-20,23-25,30-41,43-44,58,63,77H,5-7,11-12,16-17,21-22,26-29H2,1-4H3,(H,81,82)(H,83,84)(H,85,86).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid has a molecular weight of 1247.62 g/mol, XLogP of 20.10, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-5-[2-[2-[2-(1-benzothiophen-3-yl)-5-[[2-[2-[2-(1-benzothiophen-3-yl)-6-tert-butyl-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]amino]-4-carboxyquinolin-8-yl]ethyl]cyclohexyl]oxy-8-ethylquinoline-4-carboxylic acid is sourced from PubChem (CID 129027669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).