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

C22H26N2O6S — CID 1282923

IUPACethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](CC)C2
InChIInChI=1S/C22H26N2O6S/c1-4-14-6-8-16-18(11-14)31-21(20(16)22(26)29-5-2)23-19(25)12-30-15-7-9-17(24(27)28)13(3)10-15/h7,9-10,14H,4-6,8,11-12H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyDNFSGFIOAOGVKN-CQSZACIVSA-N
MW446.53 g/mol
LogP4.67
Rot. Bonds8

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

ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1282923) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1282923
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Nameethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](CC)C2
InChIInChI=1S/C22H26N2O6S/c1-4-14-6-8-16-18(11-14)31-21(20(16)22(26)29-5-2)23-19(25)12-30-15-7-9-17(24(27)28)13(3)10-15/h7,9-10,14H,4-6,8,11-12H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyDNFSGFIOAOGVKN-CQSZACIVSA-N
XLogP4.67
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1137434
6-methyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19237202
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5050773
ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021508
ethyl (6S)-2-(3,3-dimethylbutanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757006
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
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-chloro-5-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862685
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586
ethyl (6R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757333

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1282923) is ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](CC)C2.
What is the InChIKey of ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DNFSGFIOAOGVKN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-4-14-6-8-16-18(11-14)31-21(20(16)22(26)29-5-2)23-19(25)12-30-15-7-9-17(24(27)28)13(3)10-15/h7,9-10,14H,4-6,8,11-12H2,1-3H3,(H,23,25)/t14-/m1/s1.
What are the key properties of ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1282923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).