ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate

C21H20N2O5S — CID 55632477

IUPACethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3ccc(C(=O)OCC)c(C)n3)ccc2s1
InChIInChI=1S/C21H20N2O5S/c1-4-27-20(25)15-7-8-16(22-12(15)3)19(24)23-14-6-9-17-13(10-14)11-18(29-17)21(26)28-5-2/h6-11H,4-5H2,1-3H3,(H,23,24)
InChIKeyASAHYTAHWTWVOZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.21
Rot. Bonds6

About ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55632477) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55632477
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3ccc(C(=O)OCC)c(C)n3)ccc2s1
InChIInChI=1S/C21H20N2O5S/c1-4-27-20(25)15-7-8-16(22-12(15)3)19(24)23-14-6-9-17-13(10-14)11-18(29-17)21(26)28-5-2/h6-11H,4-5H2,1-3H3,(H,23,24)
InChIKeyASAHYTAHWTWVOZ-UHFFFAOYSA-N
XLogP4.21
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 6-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55631526
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080
ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870
ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46404272
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46424949
ethyl 6-[[3-(benzenesulfonamido)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55706019
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate (CID 55632477) is ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc2cc(NC(=O)c3ccc(C(=O)OCC)c(C)n3)ccc2s1.
What is the InChIKey of ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is ASAHYTAHWTWVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-4-27-20(25)15-7-8-16(22-12(15)3)19(24)23-14-6-9-17-13(10-14)11-18(29-17)21(26)28-5-2/h6-11H,4-5H2,1-3H3,(H,23,24).
What are the key properties of ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55632477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).