[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate

C21H15N3O6S — CID 46644835

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2)no1
InChIInChI=1S/C21H15N3O6S/c1-12-9-18(23-30-12)22-20(25)19(13-5-3-2-4-6-13)29-21(26)17-11-14-10-15(24(27)28)7-8-16(14)31-17/h2-11,19H,1H3,(H,22,23,25)
InChIKeyPLGDKJSCRDEXAU-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.64
Rot. Bonds6

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46644835) has the molecular formula C21H15N3O6S and a molecular weight of 437.43 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46644835
Molecular FormulaC21H15N3O6S
Molecular Weight437.43 g/mol
Exact Mass437.07
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2)no1
InChIInChI=1S/C21H15N3O6S/c1-12-9-18(23-30-12)22-20(25)19(13-5-3-2-4-6-13)29-21(26)17-11-14-10-15(24(27)28)7-8-16(14)31-17/h2-11,19H,1H3,(H,22,23,25)
InChIKeyPLGDKJSCRDEXAU-UHFFFAOYSA-N
XLogP4.64
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.64
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 [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 959031
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenoxy)-2-phenylacetamide
CID 40812379
[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 40798708
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 17437026
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3,5-difluorobenzoate
CID 46644893
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-iodobenzoate
CID 46644590
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-fluorobenzoate
CID 17415012
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 46644601
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 46676920
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 28874019
[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310592

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 46644835) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate is Cc1cc(NC(=O)C(OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is PLGDKJSCRDEXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6S/c1-12-9-18(23-30-12)22-20(25)19(13-5-3-2-4-6-13)29-21(26)17-11-14-10-15(24(27)28)7-8-16(14)31-17/h2-11,19H,1H3,(H,22,23,25).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 437.43 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46644835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).