[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

C16H14N2O6S — CID 41324058

IUPAC[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H14N2O6S/c1-9(19)11-5-3-4-6-12(11)17-15(20)10(2)24-16(21)13-7-8-14(25-13)18(22)23/h3-8,10H,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyBJXJXMQLDAVSJY-SNVBAGLBSA-N
MW362.36 g/mol
LogP3.04
Rot. Bonds6

About [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 41324058) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID41324058
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H14N2O6S/c1-9(19)11-5-3-4-6-12(11)17-15(20)10(2)24-16(21)13-7-8-14(25-13)18(22)23/h3-8,10H,1-2H3,(H,17,20)/t10-/m1/s1
InChIKeyBJXJXMQLDAVSJY-SNVBAGLBSA-N
XLogP3.04
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.04
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-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
[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-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459051
[1-(2-methylanilino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123221
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735820
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7861077
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 41324058) is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is CC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is BJXJXMQLDAVSJY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-9(19)11-5-3-4-6-12(11)17-15(20)10(2)24-16(21)13-7-8-14(25-13)18(22)23/h3-8,10H,1-2H3,(H,17,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 362.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 41324058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).