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

C21H18N2O5S — CID 9364362

IUPAC[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2O5S/c1-14(28-21(25)17-12-13-18(29-17)23(26)27)20(24)22-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,19H,1H3,(H,22,24)/t14-/m0/s1
InChIKeyRDYQYDZRDQCESX-AWEZNQCLSA-N
MW410.45 g/mol
LogP4.11
Rot. Bonds7

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

[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 9364362) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID9364362
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2O5S/c1-14(28-21(25)17-12-13-18(29-17)23(26)27)20(24)22-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,19H,1H3,(H,22,24)/t14-/m0/s1
InChIKeyRDYQYDZRDQCESX-AWEZNQCLSA-N
XLogP4.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.11
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

[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459051
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 41324058
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364406
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7769143
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18777249
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7861077

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 9364362) is [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is RDYQYDZRDQCESX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-14(28-21(25)17-12-13-18(29-17)23(26)27)20(24)22-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,19H,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 9364362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).