2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

C10H9BrClN3O4S2 — CID 80577203

IUPAC2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H9BrClN3O4S2/c11-9-6(12)2-8(20-9)21(18,19)15-7(10(16)17)1-5-3-13-4-14-5/h2-4,7,15H,1H2,(H,13,14)(H,16,17)
InChIKeyVKAMZOMPQYZVNB-UHFFFAOYSA-N
MW414.69 g/mol
LogP1.86
Rot. Bonds6

About 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 80577203) has the molecular formula C10H9BrClN3O4S2 and a molecular weight of 414.69 g/mol. Its IUPAC name is 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID80577203
Molecular FormulaC10H9BrClN3O4S2
Molecular Weight414.69 g/mol
Exact Mass412.89
IUPAC Name2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H9BrClN3O4S2/c11-9-6(12)2-8(20-9)21(18,19)15-7(10(16)17)1-5-3-13-4-14-5/h2-4,7,15H,1H2,(H,13,14)(H,16,17)
InChIKeyVKAMZOMPQYZVNB-UHFFFAOYSA-N
XLogP1.86
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894416
(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 80577574
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]butanoic acid
CID 80577604
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 106265324
(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681
3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 54937478
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 80577603
3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 16777074
CID 162305209
CID 162305209
(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949497
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 67277167
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 80577203) is 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is VKAMZOMPQYZVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3O4S2/c11-9-6(12)2-8(20-9)21(18,19)15-7(10(16)17)1-5-3-13-4-14-5/h2-4,7,15H,1H2,(H,13,14)(H,16,17).
What are the key properties of 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 414.69 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 80577203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).