4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine

C14H12ClN3S — CID 46889855

IUPAC4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2sc3ccc(Cl)cc3c2C)n1
InChIInChI=1S/C14H12ClN3S/c1-8-10-7-9(15)3-4-12(10)19-13(8)11-5-6-17-14(16-2)18-11/h3-7H,1-2H3,(H,16,17,18)
InChIKeyMRCIKHKLONOPCA-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.36
Rot. Bonds2

About 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine

4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine (PubChem CID 46889855) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine
PubChem CID46889855
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2sc3ccc(Cl)cc3c2C)n1
InChIInChI=1S/C14H12ClN3S/c1-8-10-7-9(15)3-4-12(10)19-13(8)11-5-6-17-14(16-2)18-11/h3-7H,1-2H3,(H,16,17,18)
InChIKeyMRCIKHKLONOPCA-UHFFFAOYSA-N
XLogP4.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine 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 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine (CID 46889855) is 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine is CNc1nccc(-c2sc3ccc(Cl)cc3c2C)n1.
What is the InChIKey of 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine?
The InChIKey is MRCIKHKLONOPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c1-8-10-7-9(15)3-4-12(10)19-13(8)11-5-6-17-14(16-2)18-11/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine?
4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine has a molecular weight of 289.79 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 46889855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).