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

C23H26ClN2O4S- — CID 53314549

IUPACethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12.[Cl-]
InChIInChI=1S/C23H26N2O4S.ClH/c1-4-25(5-2)14-16-12-13-17-18(23(28)29-6-3)22(30-20(17)19(16)26)24-21(27)15-10-8-7-9-11-15;/h7-13,26H,4-6,14H2,1-3H3,(H,24,27);1H/p-1
InChIKeyFRNFXNPOJTVGPU-UHFFFAOYSA-M
MW461.99 g/mol
LogP1.88
Rot. Bonds8

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

ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride (PubChem CID 53314549) has the molecular formula C23H26ClN2O4S- and a molecular weight of 461.99 g/mol. Its IUPAC name is ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride
PubChem CID53314549
Molecular FormulaC23H26ClN2O4S-
Molecular Weight461.99 g/mol
Exact Mass461.13
IUPAC Nameethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12.[Cl-]
InChIInChI=1S/C23H26N2O4S.ClH/c1-4-25(5-2)14-16-12-13-17-18(23(28)29-6-3)22(30-20(17)19(16)26)24-21(27)15-10-8-7-9-11-15;/h7-13,26H,4-6,14H2,1-3H3,(H,24,27);1H/p-1
InChIKeyFRNFXNPOJTVGPU-UHFFFAOYSA-M
XLogP1.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 51.88
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

methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate
CID 162657624
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
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate
CID 68867273
ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
CID 44825070
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 2-[[3-(dimethylamino)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902207
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate
CID 3119760
ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
CID 139391610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride?
The IUPAC name of ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride (CID 53314549) is ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride.
What is the SMILES notation for ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride?
The canonical SMILES for ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride is CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12.[Cl-].
What is the InChIKey of ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride?
The InChIKey is FRNFXNPOJTVGPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N2O4S.ClH/c1-4-25(5-2)14-16-12-13-17-18(23(28)29-6-3)22(30-20(17)19(16)26)24-21(27)15-10-8-7-9-11-15;/h7-13,26H,4-6,14H2,1-3H3,(H,24,27);1H/p-1.
What are the key properties of ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride?
ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride has a molecular weight of 461.99 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride is sourced from PubChem (CID 53314549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).