(E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one

C9H9Cl2NOS — CID 5398456

IUPAC(E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C9H9Cl2NOS/c1-12(2)4-3-7(13)6-5-8(10)14-9(6)11/h3-5H,1-2H3/b4-3+
InChIKeyONHIYXCGAJUJID-ONEGZZNKSA-N
MW250.15 g/mol
LogP3.31
Rot. Bonds3

About (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 5398456) has the molecular formula C9H9Cl2NOS and a molecular weight of 250.15 g/mol. Its IUPAC name is (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID5398456
Molecular FormulaC9H9Cl2NOS
Molecular Weight250.15 g/mol
Exact Mass248.98
IUPAC Name(E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C9H9Cl2NOS/c1-12(2)4-3-7(13)6-5-8(10)14-9(6)11/h3-5H,1-2H3/b4-3+
InChIKeyONHIYXCGAJUJID-ONEGZZNKSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 53.31
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-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one (CID 5398456) is (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is ONHIYXCGAJUJID-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H9Cl2NOS/c1-12(2)4-3-7(13)6-5-8(10)14-9(6)11/h3-5H,1-2H3/b4-3+.
What are the key properties of (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 250.15 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dichlorothiophen-3-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 5398456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).