4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine

C23H20N2S2 — CID 2824303

IUPAC4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1ccccc1CSc1nccc(C=Cc2sc3ccccc3c2C)n1
InChIInChI=1S/C23H20N2S2/c1-16-7-3-4-8-18(16)15-26-23-24-14-13-19(25-23)11-12-21-17(2)20-9-5-6-10-22(20)27-21/h3-14H,15H2,1-2H3
InChIKeyNCGOKWDOVSYYQA-UHFFFAOYSA-N
MW388.56 g/mol
LogP6.77
Rot. Bonds5

About 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine

4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine (PubChem CID 2824303) has the molecular formula C23H20N2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine
PubChem CID2824303
Molecular FormulaC23H20N2S2
Molecular Weight388.56 g/mol
Exact Mass388.11
IUPAC Name4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1ccccc1CSc1nccc(C=Cc2sc3ccccc3c2C)n1
InChIInChI=1S/C23H20N2S2/c1-16-7-3-4-8-18(16)15-26-23-24-14-13-19(25-23)11-12-21-17(2)20-9-5-6-10-22(20)27-21/h3-14H,15H2,1-2H3
InChIKeyNCGOKWDOVSYYQA-UHFFFAOYSA-N
XLogP6.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 62268189
[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid
CID 144583110
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
N-(2-chlorophenyl)-2-[4-[2-(3-methylthiophen-2-yl)ethenyl]pyrimidin-2-yl]sulfanylacetamide
CID 3610115
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 23848672
[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine
CID 107061189
3-methyl-2-[(2-methylidene-1-benzothiophen-3-ylidene)methyl]-1-benzothiophene
CID 91256916
4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine (CID 2824303) is 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine is Cc1ccccc1CSc1nccc(C=Cc2sc3ccccc3c2C)n1.
What is the InChIKey of 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine?
The InChIKey is NCGOKWDOVSYYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2S2/c1-16-7-3-4-8-18(16)15-26-23-24-14-13-19(25-23)11-12-21-17(2)20-9-5-6-10-22(20)27-21/h3-14H,15H2,1-2H3.
What are the key properties of 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine?
4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine has a molecular weight of 388.56 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-1-benzothiophen-2-yl)ethenyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 2824303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).