[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

C13H9Cl2N3O5S — CID 3886666

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl2N3O5S/c1-6(12(19)17-11-8(15)4-7(14)5-16-11)23-13(20)9-2-3-10(24-9)18(21)22/h2-6H,1H3,(H,16,17,19)
InChIKeyDIBFLKMIZGLNLP-UHFFFAOYSA-N
MW390.20 g/mol
LogP3.54
Rot. Bonds5

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 3886666) has the molecular formula C13H9Cl2N3O5S and a molecular weight of 390.20 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID3886666
Molecular FormulaC13H9Cl2N3O5S
Molecular Weight390.20 g/mol
Exact Mass388.96
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl2N3O5S/c1-6(12(19)17-11-8(15)4-7(14)5-16-11)23-13(20)9-2-3-10(24-9)18(21)22/h2-6H,1H3,(H,16,17,19)
InChIKeyDIBFLKMIZGLNLP-UHFFFAOYSA-N
XLogP3.54
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 3886666) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is DIBFLKMIZGLNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O5S/c1-6(12(19)17-11-8(15)4-7(14)5-16-11)23-13(20)9-2-3-10(24-9)18(21)22/h2-6H,1H3,(H,16,17,19).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 390.20 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 3886666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).