2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate

C15H17N2O2S2- — CID 4647200

About 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate

2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 4647200) has the molecular formula C15H17N2O2S2- and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

• Compound Name: 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate
• PubChem CID: 4647200
• Molecular Formula: C15H17N2O2S2-
• Molecular Weight: 321.45 g/mol
• Exact Mass: 321.07
• IUPAC Name: 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate
• SMILES: CCC(Sc1ncnc2sc3c(c12)CCC(C)C3)C(=O)[O-]
• InChI: InChI=1S/C15H18N2O2S2/c1-3-10(15(18)19)20-13-12-9-5-4-8(2)6-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,18,19)/p-1
• InChIKey: HRYZRRFKXBZFHV-UHFFFAOYSA-M
• XLogP: 2.44
• TPSA: 65.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.45
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate?

The IUPAC name of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate (CID 4647200) is 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate.

What is the SMILES notation for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate?

The canonical SMILES for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate is CCC(Sc1ncnc2sc3c(c12)CCC(C)C3)C(=O)[O-].

What is the InChIKey of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate?

The InChIKey is HRYZRRFKXBZFHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N2O2S2/c1-3-10(15(18)19)20-13-12-9-5-4-8(2)6-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,18,19)/p-1.

What are the key properties of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate?

2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 321.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 4647200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).