4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile

C22H18N4O2S — CID 135927978

About 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile

4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile (PubChem CID 135927978) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile
• PubChem CID: 135927978
• Molecular Formula: C22H18N4O2S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.12
• IUPAC Name: 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3sc4c(=O)[nH]c(CN5CC[C@H](O)C5)nc4c3c2)cc1
• InChI: InChI=1S/C22H18N4O2S/c23-10-13-1-3-14(4-2-13)15-5-6-18-17(9-15)20-21(29-18)22(28)25-19(24-20)12-26-8-7-16(27)11-26/h1-6,9,16,27H,7-8,11-12H2,(H,24,25,28)/t16-/m0/s1
• InChIKey: ODOJDGPBPYYKKL-INIZCTEOSA-N
• XLogP: 3.24
• TPSA: 93.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile?

The IUPAC name of 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile (CID 135927978) is 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile.

What is the SMILES notation for 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile?

The canonical SMILES for 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile is N#Cc1ccc(-c2ccc3sc4c(=O)[nH]c(CN5CC[C@H](O)C5)nc4c3c2)cc1.

What is the InChIKey of 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile?

The InChIKey is ODOJDGPBPYYKKL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18N4O2S/c23-10-13-1-3-14(4-2-13)15-5-6-18-17(9-15)20-21(29-18)22(28)25-19(24-20)12-26-8-7-16(27)11-26/h1-6,9,16,27H,7-8,11-12H2,(H,24,25,28)/t16-/m0/s1.

What are the key properties of 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile?

4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile has a molecular weight of 402.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile is sourced from PubChem (CID 135927978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).