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

C34H29NO4S — CID 22753363

IUPAC[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H29NO4S/c36-32(24-12-16-27(17-13-24)38-23-22-35-20-6-7-21-35)31-29-10-4-5-11-30(29)40-33(31)25-14-18-28(19-15-25)39-34(37)26-8-2-1-3-9-26/h1-5,8-19H,6-7,20-23H2
InChIKeySZRQQZHWWUGCQU-UHFFFAOYSA-N
MW547.68 g/mol
LogP7.49
Rot. Bonds9

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

[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate (PubChem CID 22753363) has the molecular formula C34H29NO4S and a molecular weight of 547.68 g/mol. Its IUPAC name is [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
PubChem CID22753363
Molecular FormulaC34H29NO4S
Molecular Weight547.68 g/mol
Exact Mass547.18
IUPAC Name[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H29NO4S/c36-32(24-12-16-27(17-13-24)38-23-22-35-20-6-7-21-35)31-29-10-4-5-11-30(29)40-33(31)25-14-18-28(19-15-25)39-34(37)26-8-2-1-3-9-26/h1-5,8-19H,6-7,20-23H2
InChIKeySZRQQZHWWUGCQU-UHFFFAOYSA-N
XLogP7.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 57.49
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

[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 70184950
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[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
[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 21182726
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
CID 22001251
[4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182872
[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
CID 19424311
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate?
The IUPAC name of [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate (CID 22753363) is [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate is O=C(Oc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate?
The InChIKey is SZRQQZHWWUGCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO4S/c36-32(24-12-16-27(17-13-24)38-23-22-35-20-6-7-21-35)31-29-10-4-5-11-30(29)40-33(31)25-14-18-28(19-15-25)39-34(37)26-8-2-1-3-9-26/h1-5,8-19H,6-7,20-23H2.
What are the key properties of [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate?
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate has a molecular weight of 547.68 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate is sourced from PubChem (CID 22753363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).