[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

C21H17N3O7S — CID 30817579

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H17N3O7S/c1-30-17-11-15(24(28)29)7-8-16(17)23-19(25)12-31-21(27)13-4-2-5-14(10-13)22-20(26)18-6-3-9-32-18/h2-11H,12H2,1H3,(H,22,26)(H,23,25)
InChIKeyQKIWMHUAKJVHDI-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.71
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 30817579) has the molecular formula C21H17N3O7S and a molecular weight of 455.45 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID30817579
Molecular FormulaC21H17N3O7S
Molecular Weight455.45 g/mol
Exact Mass455.08
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H17N3O7S/c1-30-17-11-15(24(28)29)7-8-16(17)23-19(25)12-31-21(27)13-4-2-5-14(10-13)22-20(26)18-6-3-9-32-18/h2-11H,12H2,1H3,(H,22,26)(H,23,25)
InChIKeyQKIWMHUAKJVHDI-UHFFFAOYSA-N
XLogP3.71
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
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-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542012
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888809
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313696

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (CID 30817579) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is QKIWMHUAKJVHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7S/c1-30-17-11-15(24(28)29)7-8-16(17)23-19(25)12-31-21(27)13-4-2-5-14(10-13)22-20(26)18-6-3-9-32-18/h2-11H,12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 455.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 30817579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).