methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate

C21H21NO6S — CID 46380770

IUPACmethyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate
SMILESCCOc1c(C(=O)OC)sc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc12
InChIInChI=1S/C21H21NO6S/c1-5-28-18-16-10-13(6-7-17(16)29-19(18)21(24)27-4)22-20(23)12-8-14(25-2)11-15(9-12)26-3/h6-11H,5H2,1-4H3,(H,22,23)
InChIKeyGABWBYXFSNOBBH-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.36
Rot. Bonds7

About methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate

methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate (PubChem CID 46380770) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate
PubChem CID46380770
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Namemethyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate
SMILESCCOc1c(C(=O)OC)sc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc12
InChIInChI=1S/C21H21NO6S/c1-5-28-18-16-10-13(6-7-17(16)29-19(18)21(24)27-4)22-20(23)12-8-14(25-2)11-15(9-12)26-3/h6-11H,5H2,1-4H3,(H,22,23)
InChIKeyGABWBYXFSNOBBH-UHFFFAOYSA-N
XLogP4.36
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784
methyl 3-ethoxy-5-[[2-(4-fluorophenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 46380774
methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 53106828
N-(3,5-dimethoxyphenyl)-3,4,5-triethoxybenzamide
CID 2182234
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106873
methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 46380869
methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106895
3,5-dimethoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100550125
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 53106911
N-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 2332353

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate (CID 46380770) is methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate is CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc12.
What is the InChIKey of methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate?
The InChIKey is GABWBYXFSNOBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-5-28-18-16-10-13(6-7-17(16)29-19(18)21(24)27-4)22-20(23)12-8-14(25-2)11-15(9-12)26-3/h6-11H,5H2,1-4H3,(H,22,23).
What are the key properties of methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate?
methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46380770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).