2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine

C13H8Cl2N2S2 — CID 86625356

IUPAC2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine
SMILESCSc1ccc2cc(-c3nc(Cl)ncc3Cl)sc2c1
InChIInChI=1S/C13H8Cl2N2S2/c1-18-8-3-2-7-4-11(19-10(7)5-8)12-9(14)6-16-13(15)17-12/h2-6H,1H3
InChIKeyUGDUZSBWKUJBNP-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.39
Rot. Bonds2

About 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine

2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine (PubChem CID 86625356) has the molecular formula C13H8Cl2N2S2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine
PubChem CID86625356
Molecular FormulaC13H8Cl2N2S2
Molecular Weight327.26 g/mol
Exact Mass325.95
IUPAC Name2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine
SMILESCSc1ccc2cc(-c3nc(Cl)ncc3Cl)sc2c1
InChIInChI=1S/C13H8Cl2N2S2/c1-18-8-3-2-7-4-11(19-10(7)5-8)12-9(14)6-16-13(15)17-12/h2-6H,1H3
InChIKeyUGDUZSBWKUJBNP-UHFFFAOYSA-N
XLogP5.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine?
The IUPAC name of 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine (CID 86625356) is 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine.
What is the SMILES notation for 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine?
The canonical SMILES for 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine is CSc1ccc2cc(-c3nc(Cl)ncc3Cl)sc2c1.
What is the InChIKey of 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine?
The InChIKey is UGDUZSBWKUJBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2S2/c1-18-8-3-2-7-4-11(19-10(7)5-8)12-9(14)6-16-13(15)17-12/h2-6H,1H3.
What are the key properties of 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine?
2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine has a molecular weight of 327.26 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(6-methylsulfanyl-1-benzothiophen-2-yl)pyrimidine is sourced from PubChem (CID 86625356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).