2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile

C17H12ClN3OS2 — CID 2746047

IUPAC2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(COc2ccccc2Cl)nc(-c2cccs2)c1C#N
InChIInChI=1S/C17H12ClN3OS2/c1-23-17-11(9-19)16(14-7-4-8-24-14)20-15(21-17)10-22-13-6-3-2-5-12(13)18/h2-8H,10H2,1H3
InChIKeyYJCDKHHVVPWFSR-UHFFFAOYSA-N
MW373.89 g/mol
LogP5.03
Rot. Bonds5

About 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile

2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 2746047) has the molecular formula C17H12ClN3OS2 and a molecular weight of 373.89 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID2746047
Molecular FormulaC17H12ClN3OS2
Molecular Weight373.89 g/mol
Exact Mass373.01
IUPAC Name2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(COc2ccccc2Cl)nc(-c2cccs2)c1C#N
InChIInChI=1S/C17H12ClN3OS2/c1-23-17-11(9-19)16(14-7-4-8-24-14)20-15(21-17)10-22-13-6-3-2-5-12(13)18/h2-8H,10H2,1H3
InChIKeyYJCDKHHVVPWFSR-UHFFFAOYSA-N
XLogP5.03
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.89
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile 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-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 2746047) is 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is CSc1nc(COc2ccccc2Cl)nc(-c2cccs2)c1C#N.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is YJCDKHHVVPWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3OS2/c1-23-17-11(9-19)16(14-7-4-8-24-14)20-15(21-17)10-22-13-6-3-2-5-12(13)18/h2-8H,10H2,1H3.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 373.89 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-4-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2746047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).