(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

C11H10N4O4S2 — CID 106265324

IUPAC(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN#Cc1ccc(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)s1
InChIInChI=1S/C11H10N4O4S2/c12-4-8-1-2-10(20-8)21(18,19)15-9(11(16)17)3-7-5-13-6-14-7/h1-2,5-6,9,15H,3H2,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyLFOZYRRBNJJCEW-VIFPVBQESA-N
MW326.36 g/mol
LogP0.32
Rot. Bonds6

About (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 106265324) has the molecular formula C11H10N4O4S2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID106265324
Molecular FormulaC11H10N4O4S2
Molecular Weight326.36 g/mol
Exact Mass326.01
IUPAC Name(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN#Cc1ccc(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)s1
InChIInChI=1S/C11H10N4O4S2/c12-4-8-1-2-10(20-8)21(18,19)15-9(11(16)17)3-7-5-13-6-14-7/h1-2,5-6,9,15H,3H2,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyLFOZYRRBNJJCEW-VIFPVBQESA-N
XLogP0.32
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-cyanothiophen-2-yl)sulfonylamino]butanoic acid
CID 106265686
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 114165907
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 80577203
3-(1H-imidazol-5-yl)-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 54937478
(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894416
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 67277167
3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 16777074
(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681
2-[(2-formylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 89326469
CID 162305209
CID 162305209
2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 154742446
3-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylpropanoic acid
CID 106265542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 106265324) is (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is N#Cc1ccc(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)s1.
What is the InChIKey of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is LFOZYRRBNJJCEW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10N4O4S2/c12-4-8-1-2-10(20-8)21(18,19)15-9(11(16)17)3-7-5-13-6-14-7/h1-2,5-6,9,15H,3H2,(H,13,14)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 326.36 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 106265324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).