[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate

C13H9Br2ClN2O3S — CID 55420320

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H9Br2ClN2O3S/c1-6(12(19)18-8-3-2-4-17-11(8)16)21-13(20)9-5-7(14)10(15)22-9/h2-6H,1H3,(H,18,19)
InChIKeyMGDDYHBSLVXGNZ-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.51
Rot. Bonds4

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 55420320) has the molecular formula C13H9Br2ClN2O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
PubChem CID55420320
Molecular FormulaC13H9Br2ClN2O3S
Molecular Weight468.55 g/mol
Exact Mass465.84
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H9Br2ClN2O3S/c1-6(12(19)18-8-3-2-4-17-11(8)16)21-13(20)9-5-7(14)10(15)22-9/h2-6H,1H3,(H,18,19)
InChIKeyMGDDYHBSLVXGNZ-UHFFFAOYSA-N
XLogP4.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960052
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 46795125
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 46619978
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8951150
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888887
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955650
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539994
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 24531329
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937877
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001996
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998635

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate (CID 55420320) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate is CC(OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is MGDDYHBSLVXGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2O3S/c1-6(12(19)18-8-3-2-4-17-11(8)16)21-13(20)9-5-7(14)10(15)22-9/h2-6H,1H3,(H,18,19).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 55420320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).