ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H24N2O7S — CID 42963829

IUPACethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc2c1CCC(C)C2
InChIInChI=1S/C21H24N2O7S/c1-3-28-21(27)18-13-7-6-12(2)9-15(13)31-20(18)23-16(24)11-30-17(25)10-22-19(26)14-5-4-8-29-14/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyOHXFZCMAMCVIHH-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.55
Rot. Bonds8

About ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 42963829) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID42963829
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Nameethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc2c1CCC(C)C2
InChIInChI=1S/C21H24N2O7S/c1-3-28-21(27)18-13-7-6-12(2)9-15(13)31-20(18)23-16(24)11-30-17(25)10-22-19(26)14-5-4-8-29-14/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyOHXFZCMAMCVIHH-UHFFFAOYSA-N
XLogP2.55
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4844253
ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40818948
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 3490249
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283082
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
ethyl 6-methyl-2-[[2-[2-(2-phenylethyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882729
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282
ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2459747
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 42963829) is ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OHXFZCMAMCVIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-3-28-21(27)18-13-7-6-12(2)9-15(13)31-20(18)23-16(24)11-30-17(25)10-22-19(26)14-5-4-8-29-14/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 42963829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).