[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

C15H14N2O5S — CID 7459048

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H14N2O5S/c1-9-4-3-5-11(8-9)16-14(18)10(2)22-15(19)12-6-7-13(23-12)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m0/s1
InChIKeyQPSICLMTDKGEEW-JTQLQIEISA-N
MW334.35 g/mol
LogP3.15
Rot. Bonds5

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 7459048) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID7459048
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H14N2O5S/c1-9-4-3-5-11(8-9)16-14(18)10(2)22-15(19)12-6-7-13(23-12)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m0/s1
InChIKeyQPSICLMTDKGEEW-JTQLQIEISA-N
XLogP3.15
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 42981071
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 41324058
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18777249
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 7459048) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is QPSICLMTDKGEEW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-9-4-3-5-11(8-9)16-14(18)10(2)22-15(19)12-6-7-13(23-12)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7459048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).