(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one

C10H12ClNOS — CID 6346606

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Cl)s1)N(C)C
InChIInChI=1S/C10H12ClNOS/c1-7(12(2)3)6-8(13)9-4-5-10(11)14-9/h4-6H,1-3H3/b7-6+
InChIKeyUATMBTPAALTIPE-VOTSOKGWSA-N
MW229.73 g/mol
LogP3.05
Rot. Bonds3

About (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one (PubChem CID 6346606) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one
PubChem CID6346606
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Cl)s1)N(C)C
InChIInChI=1S/C10H12ClNOS/c1-7(12(2)3)6-8(13)9-4-5-10(11)14-9/h4-6H,1-3H3/b7-6+
InChIKeyUATMBTPAALTIPE-VOTSOKGWSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one (CID 6346606) is (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Cl)s1)N(C)C.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one?
The InChIKey is UATMBTPAALTIPE-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-7(12(2)3)6-8(13)9-4-5-10(11)14-9/h4-6H,1-3H3/b7-6+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one has a molecular weight of 229.73 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 6346606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).