[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21N3O7S — CID 35718573

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIInChI=1S/C20H21N3O7S/c1-11(24)21-19-18(13-5-3-4-6-16(13)31-19)20(26)30-10-17(25)22-14-8-7-12(23(27)28)9-15(14)29-2/h7-9H,3-6,10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyNLINQSYXZGCSLC-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.30
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 35718573) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID35718573
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIInChI=1S/C20H21N3O7S/c1-11(24)21-19-18(13-5-3-4-6-16(13)31-19)20(26)30-10-17(25)22-14-8-7-12(23(27)28)9-15(14)29-2/h7-9H,3-6,10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyNLINQSYXZGCSLC-UHFFFAOYSA-N
XLogP3.30
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
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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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30051745
[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 5014677
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752087
1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 16958719
methyl 2-[[2-(4-nitrophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1008703
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5013717

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 35718573) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c(NC(C)=O)sc2c1CCCC2.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NLINQSYXZGCSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-11(24)21-19-18(13-5-3-4-6-16(13)31-19)20(26)30-10-17(25)22-14-8-7-12(23(27)28)9-15(14)29-2/h7-9H,3-6,10H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 35718573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).