(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one

C14H14ClN3OS2 — CID 67261196

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
SMILESCSc1nccc(/C(=C\N(C)C)C(=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C14H14ClN3OS2/c1-18(2)8-9(10-6-7-16-14(17-10)20-3)13(19)11-4-5-12(15)21-11/h4-8H,1-3H3/b9-8+
InChIKeyRLMNSGCDSBXYPZ-CMDGGOBGSA-N
MW339.87 g/mol
LogP3.70
Rot. Bonds5

About (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 67261196) has the molecular formula C14H14ClN3OS2 and a molecular weight of 339.87 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
PubChem CID67261196
Molecular FormulaC14H14ClN3OS2
Molecular Weight339.87 g/mol
Exact Mass339.03
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
SMILESCSc1nccc(/C(=C\N(C)C)C(=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C14H14ClN3OS2/c1-18(2)8-9(10-6-7-16-14(17-10)20-3)13(19)11-4-5-12(15)21-11/h4-8H,1-3H3/b9-8+
InChIKeyRLMNSGCDSBXYPZ-CMDGGOBGSA-N
XLogP3.70
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one (CID 67261196) is (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one is CSc1nccc(/C(=C\N(C)C)C(=O)c2ccc(Cl)s2)n1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The InChIKey is RLMNSGCDSBXYPZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14ClN3OS2/c1-18(2)8-9(10-6-7-16-14(17-10)20-3)13(19)11-4-5-12(15)21-11/h4-8H,1-3H3/b9-8+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 339.87 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 67261196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).