ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate

C22H31N3O2S — CID 93122809

About ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate

ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 93122809) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate
• PubChem CID: 93122809
• Molecular Formula: C22H31N3O2S
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.21
• IUPAC Name: ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(c2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)C1
• InChI: InChI=1S/C22H31N3O2S/c1-5-27-22(26)15-7-6-10-25(12-15)20-18-16-9-8-14(4)11-17(16)28-21(18)24-19(23-20)13(2)3/h13-15H,5-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: SIQKPEFOTFERHT-CABCVRRESA-N
• XLogP: 4.72
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate (CID 93122809) is ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nc(C(C)C)nc3sc4c(c23)CC[C@@H](C)C4)C1.

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

The InChIKey is SIQKPEFOTFERHT-CABCVRRESA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-5-27-22(26)15-7-6-10-25(12-15)20-18-16-9-8-14(4)11-17(16)28-21(18)24-19(23-20)13(2)3/h13-15H,5-12H2,1-4H3/t14-,15+/m1/s1.

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

ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 401.58 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 93122809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).