2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide

C15H14N4O4S2 — CID 68528015

IUPAC2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCn1cc(-c2ccc(S(=O)(=O)n3ccc(C=C(O)C(N)=O)c3)s2)cn1
InChIInChI=1S/C15H14N4O4S2/c1-18-9-11(7-17-18)13-2-3-14(24-13)25(22,23)19-5-4-10(8-19)6-12(20)15(16)21/h2-9,20H,1H3,(H2,16,21)
InChIKeyIKKASAITYUEXCA-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.57
Rot. Bonds5

About 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide

2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 68528015) has the molecular formula C15H14N4O4S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID68528015
Molecular FormulaC15H14N4O4S2
Molecular Weight378.44 g/mol
Exact Mass378.05
IUPAC Name2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCn1cc(-c2ccc(S(=O)(=O)n3ccc(C=C(O)C(N)=O)c3)s2)cn1
InChIInChI=1S/C15H14N4O4S2/c1-18-9-11(7-17-18)13-2-3-14(24-13)25(22,23)19-5-4-10(8-19)6-12(20)15(16)21/h2-9,20H,1H3,(H2,16,21)
InChIKeyIKKASAITYUEXCA-UHFFFAOYSA-N
XLogP1.57
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 68528015) is 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide is Cn1cc(-c2ccc(S(=O)(=O)n3ccc(C=C(O)C(N)=O)c3)s2)cn1.
What is the InChIKey of 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is IKKASAITYUEXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S2/c1-18-9-11(7-17-18)13-2-3-14(24-13)25(22,23)19-5-4-10(8-19)6-12(20)15(16)21/h2-9,20H,1H3,(H2,16,21).
What are the key properties of 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 378.44 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 68528015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).