[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate

C15H13N3O6S — CID 9364406

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C15H13N3O6S/c1-16-15(21)17-13(19)12(9-5-3-2-4-6-9)24-14(20)10-7-8-11(25-10)18(22)23/h2-8,12H,1H3,(H2,16,17,19,21)/t12-/m1/s1
InChIKeyKQLXJAMJOBDLPK-GFCCVEGCSA-N
MW363.35 g/mol
LogP2.01
Rot. Bonds5

About [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 9364406) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
PubChem CID9364406
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C15H13N3O6S/c1-16-15(21)17-13(19)12(9-5-3-2-4-6-9)24-14(20)10-7-8-11(25-10)18(22)23/h2-8,12H,1H3,(H2,16,17,19,21)/t12-/m1/s1
InChIKeyKQLXJAMJOBDLPK-GFCCVEGCSA-N
XLogP2.01
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418958
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 46809191
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927180
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860985
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666353
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2675381
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate (CID 9364406) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate is CNC(=O)NC(=O)[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is KQLXJAMJOBDLPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H13N3O6S/c1-16-15(21)17-13(19)12(9-5-3-2-4-6-9)24-14(20)10-7-8-11(25-10)18(22)23/h2-8,12H,1H3,(H2,16,17,19,21)/t12-/m1/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 363.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 9364406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).