2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine

C14H17N3O2S3 — CID 2820472

IUPAC2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N3CCCCC3)s2)n1
InChIInChI=1S/C14H17N3O2S3/c1-20-14-15-8-7-11(16-14)12-5-6-13(21-12)22(18,19)17-9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3
InChIKeyNJVOZCXEYUJRQY-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.10
Rot. Bonds4

About 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine

2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine (PubChem CID 2820472) has the molecular formula C14H17N3O2S3 and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine
PubChem CID2820472
Molecular FormulaC14H17N3O2S3
Molecular Weight355.51 g/mol
Exact Mass355.05
IUPAC Name2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N3CCCCC3)s2)n1
InChIInChI=1S/C14H17N3O2S3/c1-20-14-15-8-7-11(16-14)12-5-6-13(21-12)22(18,19)17-9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3
InChIKeyNJVOZCXEYUJRQY-UHFFFAOYSA-N
XLogP3.10
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine (CID 2820472) is 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine is CSc1nccc(-c2ccc(S(=O)(=O)N3CCCCC3)s2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine?
The InChIKey is NJVOZCXEYUJRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S3/c1-20-14-15-8-7-11(16-14)12-5-6-13(21-12)22(18,19)17-9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine?
2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine has a molecular weight of 355.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine is sourced from PubChem (CID 2820472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).