4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine

C11H8Cl2N2S2 — CID 3806023

IUPAC4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine
SMILESC=CCSc1nccc(-c2cc(Cl)sc2Cl)n1
InChIInChI=1S/C11H8Cl2N2S2/c1-2-5-16-11-14-4-3-8(15-11)7-6-9(12)17-10(7)13/h2-4,6H,1,5H2
InChIKeyQEMZGRCLCNTCII-UHFFFAOYSA-N
MW303.24 g/mol
LogP4.79
Rot. Bonds4

About 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine

4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine (PubChem CID 3806023) has the molecular formula C11H8Cl2N2S2 and a molecular weight of 303.24 g/mol. Its IUPAC name is 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine
PubChem CID3806023
Molecular FormulaC11H8Cl2N2S2
Molecular Weight303.24 g/mol
Exact Mass301.95
IUPAC Name4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine
SMILESC=CCSc1nccc(-c2cc(Cl)sc2Cl)n1
InChIInChI=1S/C11H8Cl2N2S2/c1-2-5-16-11-14-4-3-8(15-11)7-6-9(12)17-10(7)13/h2-4,6H,1,5H2
InChIKeyQEMZGRCLCNTCII-UHFFFAOYSA-N
XLogP4.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine?
The IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine (CID 3806023) is 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine.
What is the SMILES notation for 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine?
The canonical SMILES for 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine is C=CCSc1nccc(-c2cc(Cl)sc2Cl)n1.
What is the InChIKey of 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine?
The InChIKey is QEMZGRCLCNTCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2S2/c1-2-5-16-11-14-4-3-8(15-11)7-6-9(12)17-10(7)13/h2-4,6H,1,5H2.
What are the key properties of 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine?
4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine has a molecular weight of 303.24 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorothiophen-3-yl)-2-prop-2-enylsulfanylpyrimidine is sourced from PubChem (CID 3806023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).