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

C9H10ClNOS — CID 5399146

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H10ClNOS/c1-11(2)6-5-7(12)8-3-4-9(10)13-8/h3-6H,1-2H3/b6-5+
InChIKeyLURWBHIWFVQYPC-AATRIKPKSA-N
MW215.71 g/mol
LogP2.66
Rot. Bonds3

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

(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 5399146) has the molecular formula C9H10ClNOS and a molecular weight of 215.71 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID5399146
Molecular FormulaC9H10ClNOS
Molecular Weight215.71 g/mol
Exact Mass215.02
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H10ClNOS/c1-11(2)6-5-7(12)8-3-4-9(10)13-8/h3-6H,1-2H3/b6-5+
InChIKeyLURWBHIWFVQYPC-AATRIKPKSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 52.66
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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Related Compounds

(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 54370500
(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 7946945
4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 4565332
3-[4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 73064985
methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
CID 3596046
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
(E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 23537002
1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4611657
5-chlorothiophene-2-carbonyl fluoride
CID 119084238
N-(1-bromopropan-2-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 104556229

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one (CID 5399146) is (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(Cl)s1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is LURWBHIWFVQYPC-AATRIKPKSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-11(2)6-5-7(12)8-3-4-9(10)13-8/h3-6H,1-2H3/b6-5+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 215.71 g/mol, XLogP of 2.66, 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)prop-2-en-1-one is sourced from PubChem (CID 5399146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).