N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide

C22H22N4O6S2 — CID 118617112

About N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide

N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide (PubChem CID 118617112) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide
• PubChem CID: 118617112
• Molecular Formula: C22H22N4O6S2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.10
• IUPAC Name: N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide
• SMILES: COCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4sccc4C)c3)cn2c1=O
• InChI: InChI=1S/C22H22N4O6S2/c1-14-6-9-33-22(14)34(28,29)25-17-10-16(11-24-20(17)31-3)15-4-5-19-23-12-18(32-8-7-30-2)21(27)26(19)13-15/h4-6,9-13,25H,7-8H2,1-3H3
• InChIKey: YBTCKXVTRURBIJ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide?

The IUPAC name of N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide (CID 118617112) is N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide?

The canonical SMILES for N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide is COCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4sccc4C)c3)cn2c1=O.

What is the InChIKey of N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide?

The InChIKey is YBTCKXVTRURBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-14-6-9-33-22(14)34(28,29)25-17-10-16(11-24-20(17)31-3)15-4-5-19-23-12-18(32-8-7-30-2)21(27)26(19)13-15/h4-6,9-13,25H,7-8H2,1-3H3.

What are the key properties of N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide?

N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide has a molecular weight of 502.57 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]-3-methylthiophene-2-sulfonamide is sourced from PubChem (CID 118617112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).