(7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H33N3O2S — CID 92887807

About (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 92887807) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 92887807
• Molecular Formula: C23H33N3O2S
• Molecular Weight: 415.60 g/mol
• Exact Mass: 415.23
• IUPAC Name: (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H]1CCCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)C1
• InChI: InChI=1S/C23H33N3O2S/c1-14-6-5-11-26(13-14)19(27)10-9-18-24-21(28)20-16-8-7-15(23(2,3)4)12-17(16)29-22(20)25-18/h14-15H,5-13H2,1-4H3,(H,24,25,28)/t14-,15-/m1/s1
• InChIKey: FRYCSTJTWOAEQC-HUUCEWRRSA-N
• XLogP: 4.33
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 92887807) is (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)C1.

What is the InChIKey of (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is FRYCSTJTWOAEQC-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-14-6-5-11-26(13-14)19(27)10-9-18-24-21(28)20-16-8-7-15(23(2,3)4)12-17(16)29-22(20)25-18/h14-15H,5-13H2,1-4H3,(H,24,25,28)/t14-,15-/m1/s1.

What are the key properties of (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 415.60 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92887807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).