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

C29H34N2O5S2 — CID 98182935

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

4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 98182935) has the molecular formula C29H34N2O5S2 and a molecular weight of 554.73 g/mol. Its IUPAC name is 4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 98182935
• Molecular Formula: C29H34N2O5S2
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.19
• IUPAC Name: 4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C29H34N2O5S2/c1-5-16-30(38(33,34)25-12-10-23(35-4)11-13-25)19-29(32)31-17-14-28-26(15-18-37-28)27(31)20-36-24-8-6-22(7-9-24)21(2)3/h5-13,15,18,21,27H,1,14,16-17,19-20H2,2-4H3/t27-/m1/s1
• InChIKey: BSZNKEAKHBKDAA-HHHXNRCGSA-N
• XLogP: 5.26
• 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	554.73
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide (CID 98182935) is 4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide.

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

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

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

The InChIKey is BSZNKEAKHBKDAA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N2O5S2/c1-5-16-30(38(33,34)25-12-10-23(35-4)11-13-25)19-29(32)31-17-14-28-26(15-18-37-28)27(31)20-36-24-8-6-22(7-9-24)21(2)3/h5-13,15,18,21,27H,1,14,16-17,19-20H2,2-4H3/t27-/m1/s1.

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

4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 554.73 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 98182935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).