(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one

C13H12ClN3OS — CID 67389164

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)s1)c1ccncn1
InChIInChI=1S/C13H12ClN3OS/c1-17(2)7-9(10-5-6-15-8-16-10)13(18)11-3-4-12(14)19-11/h3-8H,1-2H3/b9-7+
InChIKeyNHUDHXILRZEZAQ-VQHVLOKHSA-N
MW293.78 g/mol
LogP2.98
Rot. Bonds4

About (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one (PubChem CID 67389164) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one
PubChem CID67389164
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)s1)c1ccncn1
InChIInChI=1S/C13H12ClN3OS/c1-17(2)7-9(10-5-6-15-8-16-10)13(18)11-3-4-12(14)19-11/h3-8H,1-2H3/b9-7+
InChIKeyNHUDHXILRZEZAQ-VQHVLOKHSA-N
XLogP2.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-pyrimidin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one (CID 67389164) is (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccc(Cl)s1)c1ccncn1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one?
The InChIKey is NHUDHXILRZEZAQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-17(2)7-9(10-5-6-15-8-16-10)13(18)11-3-4-12(14)19-11/h3-8H,1-2H3/b9-7+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one has a molecular weight of 293.78 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one is sourced from PubChem (CID 67389164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).