2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine

C14H14N2S2 — CID 79326437

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine
SMILESCc1ccnc(SCC2CSc3ccccc32)n1
InChIInChI=1S/C14H14N2S2/c1-10-6-7-15-14(16-10)18-9-11-8-17-13-5-3-2-4-12(11)13/h2-7,11H,8-9H2,1H3
InChIKeyHMMMPPOVASTKBF-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.77
Rot. Bonds3

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine

2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine (PubChem CID 79326437) has the molecular formula C14H14N2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine
PubChem CID79326437
Molecular FormulaC14H14N2S2
Molecular Weight274.41 g/mol
Exact Mass274.06
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine
SMILESCc1ccnc(SCC2CSc3ccccc32)n1
InChIInChI=1S/C14H14N2S2/c1-10-6-7-15-14(16-10)18-9-11-8-17-13-5-3-2-4-12(11)13/h2-7,11H,8-9H2,1H3
InChIKeyHMMMPPOVASTKBF-UHFFFAOYSA-N
XLogP3.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine (CID 79326437) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine is Cc1ccnc(SCC2CSc3ccccc32)n1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine?
The InChIKey is HMMMPPOVASTKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S2/c1-10-6-7-15-14(16-10)18-9-11-8-17-13-5-3-2-4-12(11)13/h2-7,11H,8-9H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine?
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine has a molecular weight of 274.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine is sourced from PubChem (CID 79326437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).