3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride

C23H28ClNO3S — CID 19902328

IUPAC3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride
SMILESCCCCc1oc2ccccc2c1-c1cc(OCCN2CCCC2)sc1C=O.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-2-3-9-20-23(17-8-4-5-10-19(17)27-20)18-15-22(28-21(18)16-25)26-14-13-24-11-6-7-12-24;/h4-5,8,10,15-16H,2-3,6-7,9,11-14H2,1H3;1H
InChIKeyRBLUTZGBTKVSQG-UHFFFAOYSA-N
MW434.00 g/mol
LogP6.21
Rot. Bonds9

About 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride

3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride (PubChem CID 19902328) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride
PubChem CID19902328
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC Name3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride
SMILESCCCCc1oc2ccccc2c1-c1cc(OCCN2CCCC2)sc1C=O.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-2-3-9-20-23(17-8-4-5-10-19(17)27-20)18-15-22(28-21(18)16-25)26-14-13-24-11-6-7-12-24;/h4-5,8,10,15-16H,2-3,6-7,9,11-14H2,1H3;1H
InChIKeyRBLUTZGBTKVSQG-UHFFFAOYSA-N
XLogP6.21
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.00
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride?
The IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride (CID 19902328) is 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride.
What is the SMILES notation for 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride?
The canonical SMILES for 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride is CCCCc1oc2ccccc2c1-c1cc(OCCN2CCCC2)sc1C=O.Cl.
What is the InChIKey of 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride?
The InChIKey is RBLUTZGBTKVSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S.ClH/c1-2-3-9-20-23(17-8-4-5-10-19(17)27-20)18-15-22(28-21(18)16-25)26-14-13-24-11-6-7-12-24;/h4-5,8,10,15-16H,2-3,6-7,9,11-14H2,1H3;1H.
What are the key properties of 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride?
3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride has a molecular weight of 434.00 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 19902328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).