[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C20H21N3O7S — CID 27542012

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O7S/c1-29-16-11-14(23(27)28)4-5-15(16)21-18(24)12-30-20(26)13-6-8-22(9-7-13)19(25)17-3-2-10-31-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24)
InChIKeyXSDIAZGFRNSTDV-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.70
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 27542012) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID27542012
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O7S/c1-29-16-11-14(23(27)28)4-5-15(16)21-18(24)12-30-20(26)13-6-8-22(9-7-13)19(25)17-3-2-10-31-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24)
InChIKeyXSDIAZGFRNSTDV-UHFFFAOYSA-N
XLogP2.70
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
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-(2,5-difluoroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697581
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697703
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
CID 40629654
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697615
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817579
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23880961
N-(2-chloro-5-nitrophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224082
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55475638
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187264
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697575
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697684

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 27542012) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is XSDIAZGFRNSTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-29-16-11-14(23(27)28)4-5-15(16)21-18(24)12-30-20(26)13-6-8-22(9-7-13)19(25)17-3-2-10-31-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 27542012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).