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

C21H22N2O7S — CID 4536606

IUPACmethyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H22N2O7S/c1-11-4-6-14-16(8-11)31-19(18(14)21(26)29-3)22-17(24)10-30-20(25)13-5-7-15(23(27)28)12(2)9-13/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,22,24)
InChIKeyJZNWGEWNYGRYQE-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.67
Rot. Bonds6

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

methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4536606) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4536606
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namemethyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H22N2O7S/c1-11-4-6-14-16(8-11)31-19(18(14)21(26)29-3)22-17(24)10-30-20(25)13-5-7-15(23(27)28)12(2)9-13/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,22,24)
InChIKeyJZNWGEWNYGRYQE-UHFFFAOYSA-N
XLogP3.67
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.67
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'}

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

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Related Compounds

ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021508
6-methyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19237202
methyl (6R)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8018442
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 40613498
methyl (6S)-6-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183629
methyl 6-methyl-2-[(4-methyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617853
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789222
[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23744484
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 3490249
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4092685

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4536606) is methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JZNWGEWNYGRYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-11-4-6-14-16(8-11)31-19(18(14)21(26)29-3)22-17(24)10-30-20(25)13-5-7-15(23(27)28)12(2)9-13/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,22,24).
What are the key properties of methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4536606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).