ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate

C26H31NO4S — CID 91317694

IUPACethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(-c2cc3ccccc3s2)ccc1OCCN1CCCC1
InChIInChI=1S/C26H31NO4S/c1-2-29-26(28)10-7-16-30-23-18-21(25-19-20-8-3-4-9-24(20)32-25)11-12-22(23)31-17-15-27-13-5-6-14-27/h3-4,8-9,11-12,18-19H,2,5-7,10,13-17H2,1H3
InChIKeyASNQRNGRAYJKLI-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.76
Rot. Bonds11

About ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate

ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate (PubChem CID 91317694) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate
PubChem CID91317694
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Nameethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(-c2cc3ccccc3s2)ccc1OCCN1CCCC1
InChIInChI=1S/C26H31NO4S/c1-2-29-26(28)10-7-16-30-23-18-21(25-19-20-8-3-4-9-24(20)32-25)11-12-22(23)31-17-15-27-13-5-6-14-27/h3-4,8-9,11-12,18-19H,2,5-7,10,13-17H2,1H3
InChIKeyASNQRNGRAYJKLI-UHFFFAOYSA-N
XLogP5.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid
CID 91212425
6-[3-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-amine
CID 66624909
1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine
CID 139728772
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
ethyl 5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400673
4-(1-benzothiophen-2-yl)-2-ethoxybenzaldehyde
CID 172649921
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-6-ol
CID 56976087
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
[5-[3-(4-fluorobenzoyl)-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)phenyl] 4-ethylbenzoate
CID 142064552
2-amino-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-phenylthiophene-3-carboxamide
CID 86597114
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate?
The IUPAC name of ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate (CID 91317694) is ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate is CCOC(=O)CCCOc1cc(-c2cc3ccccc3s2)ccc1OCCN1CCCC1.
What is the InChIKey of ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate?
The InChIKey is ASNQRNGRAYJKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-2-29-26(28)10-7-16-30-23-18-21(25-19-20-8-3-4-9-24(20)32-25)11-12-22(23)31-17-15-27-13-5-6-14-27/h3-4,8-9,11-12,18-19H,2,5-7,10,13-17H2,1H3.
What are the key properties of ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate?
ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate has a molecular weight of 453.60 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate is sourced from PubChem (CID 91317694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).