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

C16H17N2O2S2- — CID 7130581

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

2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate (PubChem CID 7130581) has the molecular formula C16H17N2O2S2- and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: 2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
• PubChem CID: 7130581
• Molecular Formula: C16H17N2O2S2-
• Molecular Weight: 333.46 g/mol
• Exact Mass: 333.07
• IUPAC Name: 2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
• SMILES: C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)[O-])c23)C1
• InChI: InChI=1S/C16H18N2O2S2/c1-8-2-5-10-11(6-8)22-16-13(10)15(21-7-12(19)20)17-14(18-16)9-3-4-9/h8-9H,2-7H2,1H3,(H,19,20)/p-1/t8-/m1/s1
• InChIKey: OUZGPIJSSUIURY-MRVPVSSYSA-M
• XLogP: 2.54
• TPSA: 65.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.46
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate (CID 7130581) is 2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate.

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

The canonical SMILES for 2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate is C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)[O-])c23)C1.

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

The InChIKey is OUZGPIJSSUIURY-MRVPVSSYSA-M. The full InChI is InChI=1S/C16H18N2O2S2/c1-8-2-5-10-11(6-8)22-16-13(10)15(21-7-12(19)20)17-14(18-16)9-3-4-9/h8-9H,2-7H2,1H3,(H,19,20)/p-1/t8-/m1/s1.

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

2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate has a molecular weight of 333.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate is sourced from PubChem (CID 7130581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).