ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride

C24H29ClN2O4S — CID 162646608

IUPACethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(OC)c(CN(CC)CC)ccc12.Cl
InChIInChI=1S/C24H28N2O4S.ClH/c1-5-26(6-2)15-17-13-14-18-19(24(28)30-7-3)23(31-21(18)20(17)29-4)25-22(27)16-11-9-8-10-12-16;/h8-14H,5-7,15H2,1-4H3,(H,25,27);1H
InChIKeyTYMXXVMVCHHXSR-UHFFFAOYSA-N
MW477.03 g/mol
LogP5.60
Rot. Bonds9

About ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride

ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride (PubChem CID 162646608) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride
PubChem CID162646608
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Nameethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(OC)c(CN(CC)CC)ccc12.Cl
InChIInChI=1S/C24H28N2O4S.ClH/c1-5-26(6-2)15-17-13-14-18-19(24(28)30-7-3)23(31-21(18)20(17)29-4)25-22(27)16-11-9-8-10-12-16;/h8-14H,5-7,15H2,1-4H3,(H,25,27);1H
InChIKeyTYMXXVMVCHHXSR-UHFFFAOYSA-N
XLogP5.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride
CID 53314549
methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate
CID 162657624
ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate
CID 1208127
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
CID 44825070
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
methyl 2-[[4-(diethylaminomethyl)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55666471
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride (CID 162646608) is ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(OC)c(CN(CC)CC)ccc12.Cl.
What is the InChIKey of ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride?
The InChIKey is TYMXXVMVCHHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S.ClH/c1-5-26(6-2)15-17-13-14-18-19(24(28)30-7-3)23(31-21(18)20(17)29-4)25-22(27)16-11-9-8-10-12-16;/h8-14H,5-7,15H2,1-4H3,(H,25,27);1H.
What are the key properties of ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride?
ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride has a molecular weight of 477.03 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 162646608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).