2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride

C22H26ClN3O3S — CID 162650141

IUPAC2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride
SMILESCCN(CC)Cc1ccc2c(C(=O)NC)c(NC(=O)c3ccccc3)sc2c1O.Cl
InChIInChI=1S/C22H25N3O3S.ClH/c1-4-25(5-2)13-15-11-12-16-17(21(28)23-3)22(29-19(16)18(15)26)24-20(27)14-9-7-6-8-10-14;/h6-12,26H,4-5,13H2,1-3H3,(H,23,28)(H,24,27);1H
InChIKeyNCAOWGQHHLDZNR-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.48
Rot. Bonds7

About 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride

2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride (PubChem CID 162650141) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride
PubChem CID162650141
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride
SMILESCCN(CC)Cc1ccc2c(C(=O)NC)c(NC(=O)c3ccccc3)sc2c1O.Cl
InChIInChI=1S/C22H25N3O3S.ClH/c1-4-25(5-2)13-15-11-12-16-17(21(28)23-3)22(29-19(16)18(15)26)24-20(27)14-9-7-6-8-10-14;/h6-12,26H,4-5,13H2,1-3H3,(H,23,28)(H,24,27);1H
InChIKeyNCAOWGQHHLDZNR-UHFFFAOYSA-N
XLogP4.48
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride?
The IUPAC name of 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride (CID 162650141) is 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride is CCN(CC)Cc1ccc2c(C(=O)NC)c(NC(=O)c3ccccc3)sc2c1O.Cl.
What is the InChIKey of 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride?
The InChIKey is NCAOWGQHHLDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S.ClH/c1-4-25(5-2)13-15-11-12-16-17(21(28)23-3)22(29-19(16)18(15)26)24-20(27)14-9-7-6-8-10-14;/h6-12,26H,4-5,13H2,1-3H3,(H,23,28)(H,24,27);1H.
What are the key properties of 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride?
2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride has a molecular weight of 447.99 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 162650141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).