methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H24N2O5S — CID 7664749

IUPACmethyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CO/N=C\c2ccccc2OC)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H24N2O5S/c1-13-8-9-15-17(10-13)29-20(19(15)21(25)27-3)23-18(24)12-28-22-11-14-6-4-5-7-16(14)26-2/h4-7,11,13H,8-10,12H2,1-3H3,(H,23,24)/b22-11-/t13-/m0/s1
InChIKeyUWBUVFBQLNPFBB-BTXKWLAHSA-N
MW416.50 g/mol
LogP3.66
Rot. Bonds7

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

methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7664749) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7664749
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namemethyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CO/N=C\c2ccccc2OC)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H24N2O5S/c1-13-8-9-15-17(10-13)29-20(19(15)21(25)27-3)23-18(24)12-28-22-11-14-6-4-5-7-16(14)26-2/h4-7,11,13H,8-10,12H2,1-3H3,(H,23,24)/b22-11-/t13-/m0/s1
InChIKeyUWBUVFBQLNPFBB-BTXKWLAHSA-N
XLogP3.66
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2-formylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24647850
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260
methyl (6R)-2-[[2-(2-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1012030
methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4219794
methyl 2-[[2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55871295
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7919180
methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7698358
methyl 6-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5066015
propyl (6S)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2164339

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7664749) is methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CO/N=C\c2ccccc2OC)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UWBUVFBQLNPFBB-BTXKWLAHSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-8-9-15-17(10-13)29-20(19(15)21(25)27-3)23-18(24)12-28-22-11-14-6-4-5-7-16(14)26-2/h4-7,11,13H,8-10,12H2,1-3H3,(H,23,24)/b22-11-/t13-/m0/s1.
What are the key properties of methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7664749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).