2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

C17H23N3OS — CID 97075973

About 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 97075973) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
• PubChem CID: 97075973
• Molecular Formula: C17H23N3OS
• Molecular Weight: 317.46 g/mol
• Exact Mass: 317.16
• IUPAC Name: 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
• SMILES: CC(C)(O)[C@@H]1CCCN1c1ncnc2sc3c(c12)CCCC3
• InChI: InChI=1S/C17H23N3OS/c1-17(2,21)13-8-5-9-20(13)15-14-11-6-3-4-7-12(11)22-16(14)19-10-18-15/h10,13,21H,3-9H2,1-2H3/t13-/m0/s1
• InChIKey: JSJAPZZPTWRADD-ZDUSSCGKSA-N
• XLogP: 3.31
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.46
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol?

The IUPAC name of 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol (CID 97075973) is 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol is CC(C)(O)[C@@H]1CCCN1c1ncnc2sc3c(c12)CCCC3.

What is the InChIKey of 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol?

The InChIKey is JSJAPZZPTWRADD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-17(2,21)13-8-5-9-20(13)15-14-11-6-3-4-7-12(11)22-16(14)19-10-18-15/h10,13,21H,3-9H2,1-2H3/t13-/m0/s1.

What are the key properties of 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol?

2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 317.46 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 97075973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).