[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C19H20N2O8S — CID 3490249

IUPAC[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC(C)C2
InChIInChI=1S/C19H20N2O8S/c1-3-27-19(24)16-11-5-4-10(2)8-13(11)30-17(16)20-14(22)9-28-18(23)12-6-7-15(29-12)21(25)26/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,22)
InChIKeyUNPJLDUCNQGMEZ-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.35
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 3490249) has the molecular formula C19H20N2O8S and a molecular weight of 436.44 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID3490249
Molecular FormulaC19H20N2O8S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Name[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC(C)C2
InChIInChI=1S/C19H20N2O8S/c1-3-27-19(24)16-11-5-4-10(2)8-13(11)30-17(16)20-14(22)9-28-18(23)12-6-7-15(29-12)21(25)26/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,22)
InChIKeyUNPJLDUCNQGMEZ-UHFFFAOYSA-N
XLogP3.35
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2689464
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42963829
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
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-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4536606
ethyl 2-[[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4832638

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 3490249) is [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC(C)C2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is UNPJLDUCNQGMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8S/c1-3-27-19(24)16-11-5-4-10(2)8-13(11)30-17(16)20-14(22)9-28-18(23)12-6-7-15(29-12)21(25)26/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,22).
What are the key properties of [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 3490249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).