3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid

C11H11N3O4S2 — CID 77033632

IUPAC3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CNS(=O)(=O)c2cnc[nH]2)c1
InChIInChI=1S/C11H11N3O4S2/c15-11(16)2-1-8-3-9(19-6-8)4-14-20(17,18)10-5-12-7-13-10/h1-3,5-7,14H,4H2,(H,12,13)(H,15,16)
InChIKeyKPLVPXQLCJELEN-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.05
Rot. Bonds6

About 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77033632) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77033632
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CNS(=O)(=O)c2cnc[nH]2)c1
InChIInChI=1S/C11H11N3O4S2/c15-11(16)2-1-8-3-9(19-6-8)4-14-20(17,18)10-5-12-7-13-10/h1-3,5-7,14H,4H2,(H,12,13)(H,15,16)
InChIKeyKPLVPXQLCJELEN-UHFFFAOYSA-N
XLogP1.05
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-thiazol-5-ylmethyl)-1H-imidazole-5-sulfonamide
CID 104600787
3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77075340
2-hydroxy-3-(1H-imidazol-5-ylsulfonylamino)propanoic acid
CID 66167517
3-[5-[[(5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033956
3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033590
(E)-3-[5-[[(5-fluoropyridine-2-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 104639583
3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77021340
3-[5-[(4-methylpentanoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033893
3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033621
N-(1,2-oxazol-5-ylmethyl)-1H-imidazole-5-sulfonamide
CID 104600364
3-[5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033763
3-(1H-imidazol-5-ylsulfonylamino)-N,2,2-trimethylpropanamide
CID 103824162

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid (CID 77033632) is 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CNS(=O)(=O)c2cnc[nH]2)c1.
What is the InChIKey of 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is KPLVPXQLCJELEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c15-11(16)2-1-8-3-9(19-6-8)4-14-20(17,18)10-5-12-7-13-10/h1-3,5-7,14H,4H2,(H,12,13)(H,15,16).
What are the key properties of 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1H-imidazol-5-ylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77033632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).