[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate

C34H35NO4S — CID 19424311

IUPAC[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
SMILESO=C(Oc1ccc2c(C(=O)c3ccc(OCCN4CCCC4)cc3)c(C3CCCCC3)sc2c1)c1ccccc1
InChIInChI=1S/C34H35NO4S/c36-32(24-13-15-27(16-14-24)38-22-21-35-19-7-8-20-35)31-29-18-17-28(39-34(37)26-11-5-2-6-12-26)23-30(29)40-33(31)25-9-3-1-4-10-25/h2,5-6,11-18,23,25H,1,3-4,7-10,19-22H2
InChIKeyVKZJOGRTIINAMP-UHFFFAOYSA-N
MW553.72 g/mol
LogP7.87
Rot. Bonds9

About [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate

[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate (PubChem CID 19424311) has the molecular formula C34H35NO4S and a molecular weight of 553.72 g/mol. Its IUPAC name is [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate.

Molecular Properties

Compound Name[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
PubChem CID19424311
Molecular FormulaC34H35NO4S
Molecular Weight553.72 g/mol
Exact Mass553.23
IUPAC Name[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
SMILESO=C(Oc1ccc2c(C(=O)c3ccc(OCCN4CCCC4)cc3)c(C3CCCCC3)sc2c1)c1ccccc1
InChIInChI=1S/C34H35NO4S/c36-32(24-13-15-27(16-14-24)38-22-21-35-19-7-8-20-35)31-29-18-17-28(39-34(37)26-11-5-2-6-12-26)23-30(29)40-33(31)25-9-3-1-4-10-25/h2,5-6,11-18,23,25H,1,3-4,7-10,19-22H2
InChIKeyVKZJOGRTIINAMP-UHFFFAOYSA-N
XLogP7.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19424323
(2-cyclohexyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19424273
(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 19424300
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 19424267
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate
CID 66551061
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[6-methoxy-2-(2-methylcyclohexyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 15287901
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 70184950

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate?
The IUPAC name of [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate (CID 19424311) is [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate.
What is the SMILES notation for [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate?
The canonical SMILES for [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate is O=C(Oc1ccc2c(C(=O)c3ccc(OCCN4CCCC4)cc3)c(C3CCCCC3)sc2c1)c1ccccc1.
What is the InChIKey of [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate?
The InChIKey is VKZJOGRTIINAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO4S/c36-32(24-13-15-27(16-14-24)38-22-21-35-19-7-8-20-35)31-29-18-17-28(39-34(37)26-11-5-2-6-12-26)23-30(29)40-33(31)25-9-3-1-4-10-25/h2,5-6,11-18,23,25H,1,3-4,7-10,19-22H2.
What are the key properties of [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate?
[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate has a molecular weight of 553.72 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate is sourced from PubChem (CID 19424311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).