[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

C18H20N2O7S — CID 8808546

IUPAC[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H](C)[C@H](NC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)OC
InChIInChI=1S/C18H20N2O7S/c1-4-10(2)16(18(23)26-3)19-15(21)9-27-17(22)14-8-11-7-12(20(24)25)5-6-13(11)28-14/h5-8,10,16H,4,9H2,1-3H3,(H,19,21)/t10-,16+/m1/s1
InChIKeyLFHQAKIPIFFIEI-HWPZZCPQSA-N
MW408.43 g/mol
LogP2.67
Rot. Bonds8

About [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 8808546) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID8808546
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H](C)[C@H](NC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)OC
InChIInChI=1S/C18H20N2O7S/c1-4-10(2)16(18(23)26-3)19-15(21)9-27-17(22)14-8-11-7-12(20(24)25)5-6-13(11)28-14/h5-8,10,16H,4,9H2,1-3H3,(H,19,21)/t10-,16+/m1/s1
InChIKeyLFHQAKIPIFFIEI-HWPZZCPQSA-N
XLogP2.67
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.67
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'}

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Related Compounds

[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843907
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 30827243
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806787
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286249
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015630
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808565
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808555
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 8808546) is [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is CC[C@@H](C)[C@H](NC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)OC.
What is the InChIKey of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is LFHQAKIPIFFIEI-HWPZZCPQSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-4-10(2)16(18(23)26-3)19-15(21)9-27-17(22)14-8-11-7-12(20(24)25)5-6-13(11)28-14/h5-8,10,16H,4,9H2,1-3H3,(H,19,21)/t10-,16+/m1/s1.
What are the key properties of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8808546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).