[4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate

C40H37Cl2NO5S — CID 70553859

IUPAC[4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate
SMILESCC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(OC(=O)c5ccc(Cl)cc5Cl)cc4)sc4cc(OC5CCCC5)ccc34)cc2)C1
InChIInChI=1S/C40H37Cl2NO5S/c1-25-18-19-43(24-25)20-21-46-29-11-6-26(7-12-29)38(44)37-34-17-15-32(47-30-4-2-3-5-30)23-36(34)49-39(37)27-8-13-31(14-9-27)48-40(45)33-16-10-28(41)22-35(33)42/h6-17,22-23,25,30H,2-5,18-21,24H2,1H3
InChIKeyJPXRBMADCKDPID-UHFFFAOYSA-N
MW714.71 g/mol
LogP10.37
Rot. Bonds11

About [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate

[4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate (PubChem CID 70553859) has the molecular formula C40H37Cl2NO5S and a molecular weight of 714.71 g/mol. Its IUPAC name is [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate
PubChem CID70553859
Molecular FormulaC40H37Cl2NO5S
Molecular Weight714.71 g/mol
Exact Mass713.18
IUPAC Name[4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate
SMILESCC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(OC(=O)c5ccc(Cl)cc5Cl)cc4)sc4cc(OC5CCCC5)ccc34)cc2)C1
InChIInChI=1S/C40H37Cl2NO5S/c1-25-18-19-43(24-25)20-21-46-29-11-6-26(7-12-29)38(44)37-34-17-15-32(47-30-4-2-3-5-30)23-36(34)49-39(37)27-8-13-31(14-9-27)48-40(45)33-16-10-28(41)22-35(33)42/h6-17,22-23,25,30H,2-5,18-21,24H2,1H3
InChIKeyJPXRBMADCKDPID-UHFFFAOYSA-N
XLogP10.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.71
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate
CID 70556144
[4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate
CID 70555781
[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
CID 70554553
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone
CID 57145773
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate
CID 70553663
[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate
CID 66551061
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397527
[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate
CID 22222794
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
[2-(4-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] methanesulfonate
CID 20666888

Frequently Asked Questions

What is the IUPAC name of [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate (CID 70553859) is [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate is CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(OC(=O)c5ccc(Cl)cc5Cl)cc4)sc4cc(OC5CCCC5)ccc34)cc2)C1.
What is the InChIKey of [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is JPXRBMADCKDPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Cl2NO5S/c1-25-18-19-43(24-25)20-21-46-29-11-6-26(7-12-29)38(44)37-34-17-15-32(47-30-4-2-3-5-30)23-36(34)49-39(37)27-8-13-31(14-9-27)48-40(45)33-16-10-28(41)22-35(33)42/h6-17,22-23,25,30H,2-5,18-21,24H2,1H3.
What are the key properties of [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate?
[4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 714.71 g/mol, XLogP of 10.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 70553859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).