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

C29H36N2O5S2 — CID 98423890

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

N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (PubChem CID 98423890) has the molecular formula C29H36N2O5S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• PubChem CID: 98423890
• Molecular Formula: C29H36N2O5S2
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.21
• IUPAC Name: N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• SMILES: COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H36N2O5S2/c1-21(2)23-7-9-24(10-8-23)36-20-27-26-14-18-37-28(26)13-15-31(27)29(32)19-30(16-17-35-4)38(33,34)25-11-5-22(3)6-12-25/h5-12,14,18,21,27H,13,15-17,19-20H2,1-4H3/t27-/m1/s1
• InChIKey: ABGKJQNMVUMHJQ-HHHXNRCGSA-N
• XLogP: 5.02
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (CID 98423890) is N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-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-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

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

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

The InChIKey is ABGKJQNMVUMHJQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36N2O5S2/c1-21(2)23-7-9-24(10-8-23)36-20-27-26-14-18-37-28(26)13-15-31(27)29(32)19-30(16-17-35-4)38(33,34)25-11-5-22(3)6-12-25/h5-12,14,18,21,27H,13,15-17,19-20H2,1-4H3/t27-/m1/s1.

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

N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide has a molecular weight of 556.75 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 98423890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).