3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride

C23H30ClNO3S — CID 19902320

IUPAC3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
SMILESCCCCc1oc2ccccc2c1-c1c(OCCN(CC)CC)csc1C=O.Cl
InChIInChI=1S/C23H29NO3S.ClH/c1-4-7-11-19-22(17-10-8-9-12-18(17)27-19)23-20(16-28-21(23)15-25)26-14-13-24(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H
InChIKeyHSDAYOBRJYBARZ-UHFFFAOYSA-N
MW436.02 g/mol
LogP6.46
Rot. Bonds11

About 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride

3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride (PubChem CID 19902320) has the molecular formula C23H30ClNO3S and a molecular weight of 436.02 g/mol. Its IUPAC name is 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
PubChem CID19902320
Molecular FormulaC23H30ClNO3S
Molecular Weight436.02 g/mol
Exact Mass435.16
IUPAC Name3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
SMILESCCCCc1oc2ccccc2c1-c1c(OCCN(CC)CC)csc1C=O.Cl
InChIInChI=1S/C23H29NO3S.ClH/c1-4-7-11-19-22(17-10-8-9-12-18(17)27-19)23-20(16-28-21(23)15-25)26-14-13-24(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H
InChIKeyHSDAYOBRJYBARZ-UHFFFAOYSA-N
XLogP6.46
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butyl-1-benzofuran-3-yl)-5-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride
CID 19902324
2-[4-(2-butyl-1-benzofuran-3-yl)thiophen-3-yl]oxy-N,N-diethylethanamine
CID 173367762
[2-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]phenyl]methanol
CID 70395375
3-(2-butyl-1-benzofuran-3-yl)-5-(2-pyrrolidin-1-ylethoxy)thiophene-2-carbaldehyde;hydrochloride
CID 19902328
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone
CID 71768882
3-(2-butyl-1-benzofuran-3-yl)-4-methoxybenzaldehyde
CID 163304136
2-pentyl-1-benzofuran-3-carbaldehyde
CID 87462287
3-(2-butyl-1-benzofuran-3-yl)-4-[4-[2-(diethylamino)ethoxy]phenyl]-2,2-dimethylbutanoic acid
CID 67831451
2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde
CID 89140319
2-butyl-3-methylchromen-4-one
CID 174299593
2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid
CID 70021914
1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-one
CID 30287

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride?
The IUPAC name of 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride (CID 19902320) is 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride.
What is the SMILES notation for 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride?
The canonical SMILES for 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride is CCCCc1oc2ccccc2c1-c1c(OCCN(CC)CC)csc1C=O.Cl.
What is the InChIKey of 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride?
The InChIKey is HSDAYOBRJYBARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S.ClH/c1-4-7-11-19-22(17-10-8-9-12-18(17)27-19)23-20(16-28-21(23)15-25)26-14-13-24(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H.
What are the key properties of 3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride?
3-(2-butyl-1-benzofuran-3-yl)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride has a molecular weight of 436.02 g/mol, XLogP of 6.46, 11 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)-4-[2-(diethylamino)ethoxy]thiophene-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 19902320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).