N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide

C30H38N2O5S2 — CID 98420695

About N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide

N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (PubChem CID 98420695) has the molecular formula C30H38N2O5S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• PubChem CID: 98420695
• Molecular Formula: C30H38N2O5S2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H38N2O5S2/c1-22(2)24-8-10-25(11-9-24)37-21-28-27-15-19-38-29(27)14-17-32(28)30(33)20-31(16-5-18-36-4)39(34,35)26-12-6-23(3)7-13-26/h6-13,15,19,22,28H,5,14,16-18,20-21H2,1-4H3/t28-/m0/s1
• InChIKey: ONBPJIQPRJXQAH-NDEPHWFRSA-N
• XLogP: 5.41
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The IUPAC name of N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (CID 98420695) is N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The canonical SMILES for N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The InChIKey is ONBPJIQPRJXQAH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N2O5S2/c1-22(2)24-8-10-25(11-9-24)37-21-28-27-15-19-38-29(27)14-17-32(28)30(33)20-31(16-5-18-36-4)39(34,35)26-12-6-23(3)7-13-26/h6-13,15,19,22,28H,5,14,16-18,20-21H2,1-4H3/t28-/m0/s1.

What are the key properties of N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide has a molecular weight of 570.78 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 98420695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).