methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate

C22H24N2O4S — CID 162657624

IUPACmethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate
SMILESCCN(CC)Cc1ccc2c(C(=O)OC)c(NC(=O)c3ccccc3)sc2c1O
InChIInChI=1S/C22H24N2O4S/c1-4-24(5-2)13-15-11-12-16-17(22(27)28-3)21(29-19(16)18(15)25)23-20(26)14-9-7-6-8-10-14/h6-12,25H,4-5,13H2,1-3H3,(H,23,26)
InChIKeyTWQAYWKNEGMUNW-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.49
Rot. Bonds7

About methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate

methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate (PubChem CID 162657624) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate
PubChem CID162657624
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate
SMILESCCN(CC)Cc1ccc2c(C(=O)OC)c(NC(=O)c3ccccc3)sc2c1O
InChIInChI=1S/C22H24N2O4S/c1-4-24(5-2)13-15-11-12-16-17(22(27)28-3)21(29-19(16)18(15)25)23-20(26)14-9-7-6-8-10-14/h6-12,25H,4-5,13H2,1-3H3,(H,23,26)
InChIKeyTWQAYWKNEGMUNW-UHFFFAOYSA-N
XLogP4.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride
CID 53314549
ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride
CID 162646608
ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate
CID 1208127
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-[[4-(diethylaminomethyl)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55666471
2-benzamido-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxamide
CID 167713872
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 44993490
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
methyl 2-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 41006324
ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
CID 44825070

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate (CID 162657624) is methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate is CCN(CC)Cc1ccc2c(C(=O)OC)c(NC(=O)c3ccccc3)sc2c1O.
What is the InChIKey of methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate?
The InChIKey is TWQAYWKNEGMUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-24(5-2)13-15-11-12-16-17(22(27)28-3)21(29-19(16)18(15)25)23-20(26)14-9-7-6-8-10-14/h6-12,25H,4-5,13H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate?
methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 162657624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).