N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C22H26N4O4S — CID 55783710

About N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55783710) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 55783710
• Molecular Formula: C22H26N4O4S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: COCCOc1ccc(CNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cn1
• InChI: InChI=1S/C22H26N4O4S/c1-29-10-11-30-19-7-6-15(13-24-19)12-23-18(27)8-9-26-14-25-21-20(22(26)28)16-4-2-3-5-17(16)31-21/h6-7,13-14H,2-5,8-12H2,1H3,(H,23,27)
• InChIKey: KIHOXFYFMBUDSO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
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 N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 55783710) is N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is COCCOc1ccc(CNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cn1.

What is the InChIKey of N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is KIHOXFYFMBUDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-29-10-11-30-19-7-6-15(13-24-19)12-23-18(27)8-9-26-14-25-21-20(22(26)28)16-4-2-3-5-17(16)31-21/h6-7,13-14H,2-5,8-12H2,1H3,(H,23,27).

What are the key properties of N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 442.54 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55783710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).