2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile

C17H13N3S3 — CID 2821191

IUPAC2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile
SMILESCSc1nccc(-c2sc(SC)c(C#N)c2-c2ccccc2)n1
InChIInChI=1S/C17H13N3S3/c1-21-16-12(10-18)14(11-6-4-3-5-7-11)15(23-16)13-8-9-19-17(20-13)22-2/h3-9H,1-2H3
InChIKeyJTVSXHPMYXGZOJ-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.19
Rot. Bonds4

About 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile

2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile (PubChem CID 2821191) has the molecular formula C17H13N3S3 and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile
PubChem CID2821191
Molecular FormulaC17H13N3S3
Molecular Weight355.51 g/mol
Exact Mass355.03
IUPAC Name2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile
SMILESCSc1nccc(-c2sc(SC)c(C#N)c2-c2ccccc2)n1
InChIInChI=1S/C17H13N3S3/c1-21-16-12(10-18)14(11-6-4-3-5-7-11)15(23-16)13-8-9-19-17(20-13)22-2/h3-9H,1-2H3
InChIKeyJTVSXHPMYXGZOJ-UHFFFAOYSA-N
XLogP5.19
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile (CID 2821191) is 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile is CSc1nccc(-c2sc(SC)c(C#N)c2-c2ccccc2)n1.
What is the InChIKey of 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile?
The InChIKey is JTVSXHPMYXGZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S3/c1-21-16-12(10-18)14(11-6-4-3-5-7-11)15(23-16)13-8-9-19-17(20-13)22-2/h3-9H,1-2H3.
What are the key properties of 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile?
2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile has a molecular weight of 355.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(2-methylsulfanylpyrimidin-4-yl)-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 2821191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).