[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C20H22N2O6S — CID 7792075

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc2c(s1)CC[C@@H](C)C2
InChIInChI=1S/C20H22N2O6S/c1-11-4-7-17-13(8-11)9-18(29-17)20(24)28-12(2)19(23)21-15-10-14(22(25)26)5-6-16(15)27-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,23)/t11-,12+/m1/s1
InChIKeyJEPWZZYYFDBKCM-NEPJUHHUSA-N
MW418.47 g/mol
LogP3.97
Rot. Bonds6

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7792075) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7792075
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc2c(s1)CC[C@@H](C)C2
InChIInChI=1S/C20H22N2O6S/c1-11-4-7-17-13(8-11)9-18(29-17)20(24)28-12(2)19(23)21-15-10-14(22(25)26)5-6-16(15)27-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,23)/t11-,12+/m1/s1
InChIKeyJEPWZZYYFDBKCM-NEPJUHHUSA-N
XLogP3.97
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2539723
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401577
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508133
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984876
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402132
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984775
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3965010
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4676158

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7792075) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc2c(s1)CC[C@@H](C)C2.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is JEPWZZYYFDBKCM-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-11-4-7-17-13(8-11)9-18(29-17)20(24)28-12(2)19(23)21-15-10-14(22(25)26)5-6-16(15)27-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,23)/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7792075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).