methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate

C21H21NO5S — CID 46380784

IUPACmethyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)c(OCC)c3c2)cc1
InChIInChI=1S/C21H21NO5S/c1-4-26-15-9-6-13(7-10-15)20(23)22-14-8-11-17-16(12-14)18(27-5-2)19(28-17)21(24)25-3/h6-12H,4-5H2,1-3H3,(H,22,23)
InChIKeyLTNQTYPJRGLRFY-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.74
Rot. Bonds7

About methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 46380784) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID46380784
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namemethyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)c(OCC)c3c2)cc1
InChIInChI=1S/C21H21NO5S/c1-4-26-15-9-6-13(7-10-15)20(23)22-14-8-11-17-16(12-14)18(27-5-2)19(28-17)21(24)25-3/h6-12H,4-5H2,1-3H3,(H,22,23)
InChIKeyLTNQTYPJRGLRFY-UHFFFAOYSA-N
XLogP4.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 46380770
methyl 3-ethoxy-5-[[2-(4-fluorophenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 46380774
N-(1-benzothiophen-5-yl)-4-ethoxybenzamide
CID 23796811
methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 53106828
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 46380869
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylbenzamide
CID 7929215
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzamide
CID 2969739
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate (CID 46380784) is methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate is CCOc1ccc(C(=O)Nc2ccc3sc(C(=O)OC)c(OCC)c3c2)cc1.
What is the InChIKey of methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is LTNQTYPJRGLRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-4-26-15-9-6-13(7-10-15)20(23)22-14-8-11-17-16(12-14)18(27-5-2)19(28-17)21(24)25-3/h6-12H,4-5H2,1-3H3,(H,22,23).
What are the key properties of methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46380784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).