[2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C19H21N3O7S — CID 53325353

IUPAC[2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCCC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C19H21N3O7S/c1-4-19(2,3)20(11-13-5-7-14(8-6-13)21(25)26)16(23)12-29-18(24)15-9-10-17(30-15)22(27)28/h5-10H,4,11-12H2,1-3H3
InChIKeyFSSRQFHBKPDCTJ-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.94
Rot. Bonds9

About [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 53325353) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID53325353
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Name[2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCCC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C19H21N3O7S/c1-4-19(2,3)20(11-13-5-7-14(8-6-13)21(25)26)16(23)12-29-18(24)15-9-10-17(30-15)22(27)28/h5-10H,4,11-12H2,1-3H3
InChIKeyFSSRQFHBKPDCTJ-UHFFFAOYSA-N
XLogP3.94
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,4-Dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2378433
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2401181
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2402260
[2-(4-Tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2411698
[2-(Benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2416409
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester
CID 3303189
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]ethyl] ester
CID 4832447
[2-Oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 7861191
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 25162785
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate
CID 2364024
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 2364067

Frequently Asked Questions

What is the IUPAC name of [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 53325353) is [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CCC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is FSSRQFHBKPDCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-4-19(2,3)20(11-13-5-7-14(8-6-13)21(25)26)16(23)12-29-18(24)15-9-10-17(30-15)22(27)28/h5-10H,4,11-12H2,1-3H3.
What are the key properties of [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methylbutan-2-yl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 53325353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).