ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H21N3O6S — CID 7467793

IUPACethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H21N3O6S/c1-3-28-19(25)17-13-6-4-11(2)8-14(13)29-18(17)20-15(23)10-21-9-12(22(26)27)5-7-16(21)24/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyZBOLALSTJYCMLP-NSHDSACASA-N
MW419.46 g/mol
LogP2.76
Rot. Bonds6

About ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7467793) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7467793
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Nameethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H21N3O6S/c1-3-28-19(25)17-13-6-4-11(2)8-14(13)29-18(17)20-15(23)10-21-9-12(22(26)27)5-7-16(21)24/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyZBOLALSTJYCMLP-NSHDSACASA-N
XLogP2.76
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (6R)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7467792
ethyl 6-methyl-2-[[2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84572533
methyl (6R)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95255208
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111120
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
ethyl (6R)-6-methyl-2-[[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1189391
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84573147
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 7986433

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7467793) is ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZBOLALSTJYCMLP-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-3-28-19(25)17-13-6-4-11(2)8-14(13)29-18(17)20-15(23)10-21-9-12(22(26)27)5-7-16(21)24/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,20,23)/t11-/m0/s1.
What are the key properties of ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7467793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).