(2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate

C15H16N3O2S- — CID 7367723

About (2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate

(2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 7367723) has the molecular formula C15H16N3O2S- and a molecular weight of 302.38 g/mol. Its IUPAC name is (2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
• PubChem CID: 7367723
• Molecular Formula: C15H16N3O2S-
• Molecular Weight: 302.38 g/mol
• Exact Mass: 302.10
• IUPAC Name: (2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
• SMILES: O=C([O-])[C@H]1CCCN1c1ncnc2sc3c(c12)CCCC3
• InChI: InChI=1S/C15H17N3O2S/c19-15(20)10-5-3-7-18(10)13-12-9-4-1-2-6-11(9)21-14(12)17-8-16-13/h8,10H,1-7H2,(H,19,20)/p-1/t10-/m1/s1
• InChIKey: OHAROILTPACKME-SNVBAGLBSA-M
• XLogP: 1.29
• TPSA: 69.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.38
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 7367723) is (2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate.

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

The canonical SMILES for (2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate is O=C([O-])[C@H]1CCCN1c1ncnc2sc3c(c12)CCCC3.

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

The InChIKey is OHAROILTPACKME-SNVBAGLBSA-M. The full InChI is InChI=1S/C15H17N3O2S/c19-15(20)10-5-3-7-18(10)13-12-9-4-1-2-6-11(9)21-14(12)17-8-16-13/h8,10H,1-7H2,(H,19,20)/p-1/t10-/m1/s1.

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

(2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 7367723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).