ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate

C19H26N3O3S+ — CID 8014448

About ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 8014448) has the molecular formula C19H26N3O3S+ and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
• PubChem CID: 8014448
• Molecular Formula: C19H26N3O3S+
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.17
• IUPAC Name: ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1
• InChI: InChI=1S/C19H25N3O3S/c1-2-25-19(24)12-6-5-9-22(10-12)11-15-20-17(23)16-13-7-3-4-8-14(13)26-18(16)21-15/h12H,2-11H2,1H3,(H,20,21,23)/p+1/t12-/m0/s1
• InChIKey: CJFFNOFZRIDHLR-LBPRGKRZSA-O
• XLogP: 1.22
• TPSA: 76.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate (CID 8014448) is ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1.

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

The InChIKey is CJFFNOFZRIDHLR-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H25N3O3S/c1-2-25-19(24)12-6-5-9-22(10-12)11-15-20-17(23)16-13-7-3-4-8-14(13)26-18(16)21-15/h12H,2-11H2,1H3,(H,20,21,23)/p+1/t12-/m0/s1.

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

ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8014448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).