2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile

C17H20N4OS — CID 2121595

About 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile

2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 2121595) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
• PubChem CID: 2121595
• Molecular Formula: C17H20N4OS
• Molecular Weight: 328.44 g/mol
• Exact Mass: 328.14
• IUPAC Name: 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
• SMILES: N#CCn1c(CN2CCCC2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C17H20N4OS/c18-7-10-21-14(11-20-8-3-4-9-20)19-16-15(17(21)22)12-5-1-2-6-13(12)23-16/h1-6,8-11H2
• InChIKey: JDUPELCTGSABPS-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 61.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.44
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile (CID 2121595) is 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile is N#CCn1c(CN2CCCC2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is JDUPELCTGSABPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c18-7-10-21-14(11-20-8-3-4-9-20)19-16-15(17(21)22)12-5-1-2-6-13(12)23-16/h1-6,8-11H2.

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

2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 328.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 2121595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).