[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C15H13ClN2O5S — CID 7861193

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O5S/c1-9(10-3-2-4-11(16)7-10)17-13(19)8-23-15(20)12-5-6-14(24-12)18(21)22/h2-7,9H,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyLSXHQQKAGAJLLL-VIFPVBQESA-N
MW368.80 g/mol
LogP3.34
Rot. Bonds6

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 7861193) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID7861193
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O5S/c1-9(10-3-2-4-11(16)7-10)17-13(19)8-23-15(20)12-5-6-14(24-12)18(21)22/h2-7,9H,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyLSXHQQKAGAJLLL-VIFPVBQESA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 53.34
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

[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234170
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103001
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 7861193) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is C[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is LSXHQQKAGAJLLL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c1-9(10-3-2-4-11(16)7-10)17-13(19)8-23-15(20)12-5-6-14(24-12)18(21)22/h2-7,9H,8H2,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 368.80 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7861193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).