methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C24H33N3O4S2 — CID 2107246

About methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 2107246) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
• PubChem CID: 2107246
• Molecular Formula: C24H33N3O4S2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.19
• IUPAC Name: methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
• SMILES: CCCCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C24H33N3O4S2/c1-3-4-7-12-27-22(29)20-17-8-5-6-9-18(17)33-21(20)25-24(27)32-15-19(28)26-13-10-16(11-14-26)23(30)31-2/h16H,3-15H2,1-2H3
• InChIKey: MXWDHZKCMCVSRP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 2107246) is methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is CCCCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The InChIKey is MXWDHZKCMCVSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-3-4-7-12-27-22(29)20-17-8-5-6-9-18(17)33-21(20)25-24(27)32-15-19(28)26-13-10-16(11-14-26)23(30)31-2/h16H,3-15H2,1-2H3.

What are the key properties of methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2107246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).