[(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium

C13H15Br2N2O2S+ — CID 2450333

IUPAC[(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1cc(Br)c(Br)s1)c1ccco1
InChIInChI=1S/C13H14Br2N2O2S/c1-17(2)9(10-4-3-5-19-10)7-16-13(18)11-6-8(14)12(15)20-11/h3-6,9H,7H2,1-2H3,(H,16,18)/p+1/t9-/m0/s1
InChIKeyRMDOTGPZIHXBJS-VIFPVBQESA-O
MW423.15 g/mol
LogP2.48
Rot. Bonds5

About [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium

[(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium (PubChem CID 2450333) has the molecular formula C13H15Br2N2O2S+ and a molecular weight of 423.15 g/mol. Its IUPAC name is [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium
PubChem CID2450333
Molecular FormulaC13H15Br2N2O2S+
Molecular Weight423.15 g/mol
Exact Mass420.92
IUPAC Name[(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1cc(Br)c(Br)s1)c1ccco1
InChIInChI=1S/C13H14Br2N2O2S/c1-17(2)9(10-4-3-5-19-10)7-16-13(18)11-6-8(14)12(15)20-11/h3-6,9H,7H2,1-2H3,(H,16,18)/p+1/t9-/m0/s1
InChIKeyRMDOTGPZIHXBJS-VIFPVBQESA-O
XLogP2.48
TPSA46.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.15
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-2-[(4-bromobenzoyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7692858
4,5-dibromo-N-[1-(furan-2-yl)ethyl]thiophene-2-carboxamide
CID 17480059
[(1S)-1-(furan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-dimethylazanium
CID 2449545
[(1S)-2-(1-benzofuran-2-carbonylamino)-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7831812
4,5-dibromo-N-[(1S)-1-(furan-2-yl)-2-(2-methylpropoxy)ethyl]thiophene-2-carboxamide
CID 52513156
[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2481508
[(1S)-1-(furan-2-yl)-2-[(3-phenoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8501946
[(1R)-1-(furan-2-yl)-2-[(3-methoxynaphthalene-2-carbonyl)amino]ethyl]-dimethylazanium
CID 7831147
[(1R)-1-(furan-2-yl)-2-[(3-phenoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8501948
[(1R)-1-(furan-2-yl)-2-(9H-xanthene-9-carbonylamino)ethyl]-dimethylazanium
CID 2550517
[(1S)-1-(furan-2-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]ethyl]-dimethylazanium
CID 8019423
3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid
CID 81064342

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium (CID 2450333) is [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)c1cc(Br)c(Br)s1)c1ccco1.
What is the InChIKey of [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The InChIKey is RMDOTGPZIHXBJS-VIFPVBQESA-O. The full InChI is InChI=1S/C13H14Br2N2O2S/c1-17(2)9(10-4-3-5-19-10)7-16-13(18)11-6-8(14)12(15)20-11/h3-6,9H,7H2,1-2H3,(H,16,18)/p+1/t9-/m0/s1.
What are the key properties of [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium?
[(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium has a molecular weight of 423.15 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 2450333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).