3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride

C17H14BrClN2O3S — CID 69234538

IUPAC3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride
SMILESCl.O=C(NC(Cc1csc2ccccc12)C(=O)O)c1cncc(Br)c1
InChIInChI=1S/C17H13BrN2O3S.ClH/c18-12-5-10(7-19-8-12)16(21)20-14(17(22)23)6-11-9-24-15-4-2-1-3-13(11)15;/h1-5,7-9,14H,6H2,(H,20,21)(H,22,23);1H
InChIKeyYUGDVBLANARVQE-UHFFFAOYSA-N
MW441.73 g/mol
LogP3.91
Rot. Bonds5

About 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride

3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride (PubChem CID 69234538) has the molecular formula C17H14BrClN2O3S and a molecular weight of 441.73 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride
PubChem CID69234538
Molecular FormulaC17H14BrClN2O3S
Molecular Weight441.73 g/mol
Exact Mass439.96
IUPAC Name3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride
SMILESCl.O=C(NC(Cc1csc2ccccc12)C(=O)O)c1cncc(Br)c1
InChIInChI=1S/C17H13BrN2O3S.ClH/c18-12-5-10(7-19-8-12)16(21)20-14(17(22)23)6-11-9-24-15-4-2-1-3-13(11)15;/h1-5,7-9,14H,6H2,(H,20,21)(H,22,23);1H
InChIKeyYUGDVBLANARVQE-UHFFFAOYSA-N
XLogP3.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
2-[(5-bromopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 3136476
3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
CID 160577341
N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
5-bromo-N-[1-(2-methylphenyl)propan-2-yl]pyridine-3-carboxamide
CID 47296504
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
(2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid
CID 102105619
N-[1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686024
(2S)-3-(1-benzothiophen-3-yl)-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746211
5-bromo-N-[(1R)-3-methyl-1-phenylbutyl]pyridine-3-carboxamide
CID 27853245

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride?
The IUPAC name of 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride (CID 69234538) is 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride is Cl.O=C(NC(Cc1csc2ccccc12)C(=O)O)c1cncc(Br)c1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride?
The InChIKey is YUGDVBLANARVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S.ClH/c18-12-5-10(7-19-8-12)16(21)20-14(17(22)23)6-11-9-24-15-4-2-1-3-13(11)15;/h1-5,7-9,14H,6H2,(H,20,21)(H,22,23);1H.
What are the key properties of 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride?
3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride has a molecular weight of 441.73 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride is sourced from PubChem (CID 69234538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).