[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C17H16ClN3O6S — CID 41056813

IUPAC[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C17H16ClN3O6S/c1-9-3-6-14(28-9)17(24)19-8-15(22)27-10(2)16(23)20-13-5-4-11(21(25)26)7-12(13)18/h3-7,10H,8H2,1-2H3,(H,19,24)(H,20,23)/t10-/m0/s1
InChIKeyGLYQFCSACXADQI-JTQLQIEISA-N
MW425.85 g/mol
LogP2.92
Rot. Bonds7

About [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 41056813) has the molecular formula C17H16ClN3O6S and a molecular weight of 425.85 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID41056813
Molecular FormulaC17H16ClN3O6S
Molecular Weight425.85 g/mol
Exact Mass425.04
IUPAC Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C17H16ClN3O6S/c1-9-3-6-14(28-9)17(24)19-8-15(22)27-10(2)16(23)20-13-5-4-11(21(25)26)7-12(13)18/h3-7,10H,8H2,1-2H3,(H,19,24)(H,20,23)/t10-/m0/s1
InChIKeyGLYQFCSACXADQI-JTQLQIEISA-N
XLogP2.92
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 52.92
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

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18283297
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472033
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16958541
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523956
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55315455
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3965010

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 41056813) is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1.
What is the InChIKey of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is GLYQFCSACXADQI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClN3O6S/c1-9-3-6-14(28-9)17(24)19-8-15(22)27-10(2)16(23)20-13-5-4-11(21(25)26)7-12(13)18/h3-7,10H,8H2,1-2H3,(H,19,24)(H,20,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 425.85 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 41056813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).