ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22N2O5S — CID 1021508

IUPACethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C20H22N2O5S/c1-4-27-20(24)17-14-7-5-11(2)9-16(14)28-19(17)21-18(23)13-6-8-15(22(25)26)12(3)10-13/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyBANLJESPLPQYPH-LLVKDONJSA-N
MW402.47 g/mol
LogP4.52
Rot. Bonds5

About ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1021508) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1021508
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C20H22N2O5S/c1-4-27-20(24)17-14-7-5-11(2)9-16(14)28-19(17)21-18(23)13-6-8-15(22(25)26)12(3)10-13/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,21,23)/t11-/m1/s1
InChIKeyBANLJESPLPQYPH-LLVKDONJSA-N
XLogP4.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4536606
ethyl (6S)-6-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7282751
ethyl 6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4591239
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789222
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
propyl 6-methyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4196350
methyl 6-methyl-2-[(4-methyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617853
ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2432184
ethyl (6S)-6-methyl-2-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2423984
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1021508) is ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BANLJESPLPQYPH-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-27-20(24)17-14-7-5-11(2)9-16(14)28-19(17)21-18(23)13-6-8-15(22(25)26)12(3)10-13/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,21,23)/t11-/m1/s1.
What are the key properties of ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1021508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).