(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one

C17H17NOS — CID 153397262

IUPAC(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one
SMILESC=C(/C=C/c1ccc(/C=C/C(C)=O)n1C)c1ccsc1
InChIInChI=1S/C17H17NOS/c1-13(15-10-11-20-12-15)4-6-16-8-9-17(18(16)3)7-5-14(2)19/h4-12H,1H2,2-3H3/b6-4+,7-5+
InChIKeyCJZQLMLMLAONNV-YDFGWWAZSA-N
MW283.40 g/mol
LogP4.42
Rot. Bonds5

About (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one

(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one (PubChem CID 153397262) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one
PubChem CID153397262
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one
SMILESC=C(/C=C/c1ccc(/C=C/C(C)=O)n1C)c1ccsc1
InChIInChI=1S/C17H17NOS/c1-13(15-10-11-20-12-15)4-6-16-8-9-17(18(16)3)7-5-14(2)19/h4-12H,1H2,2-3H3/b6-4+,7-5+
InChIKeyCJZQLMLMLAONNV-YDFGWWAZSA-N
XLogP4.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one (CID 153397262) is (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one is C=C(/C=C/c1ccc(/C=C/C(C)=O)n1C)c1ccsc1.
What is the InChIKey of (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one?
The InChIKey is CJZQLMLMLAONNV-YDFGWWAZSA-N. The full InChI is InChI=1S/C17H17NOS/c1-13(15-10-11-20-12-15)4-6-16-8-9-17(18(16)3)7-5-14(2)19/h4-12H,1H2,2-3H3/b6-4+,7-5+.
What are the key properties of (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one?
(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one has a molecular weight of 283.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one is sourced from PubChem (CID 153397262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).