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

C30H34N2O4S — CID 93167476

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

4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide (PubChem CID 93167476) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide
• PubChem CID: 93167476
• Molecular Formula: C30H34N2O4S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.22
• IUPAC Name: 4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C30H34N2O4S/c1-5-16-31(30(34)23-8-10-24(35-4)11-9-23)19-29(33)32-17-14-28-26(15-18-37-28)27(32)20-36-25-12-6-22(7-13-25)21(2)3/h5-13,15,18,21,27H,1,14,16-17,19-20H2,2-4H3/t27-/m0/s1
• InChIKey: AVBWJXNROSYTEY-MHZLTWQESA-N
• XLogP: 5.71
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide (CID 93167476) is 4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide.

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

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

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

The InChIKey is AVBWJXNROSYTEY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-5-16-31(30(34)23-8-10-24(35-4)11-9-23)19-29(33)32-17-14-28-26(15-18-37-28)27(32)20-36-25-12-6-22(7-13-25)21(2)3/h5-13,15,18,21,27H,1,14,16-17,19-20H2,2-4H3/t27-/m0/s1.

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

4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide has a molecular weight of 518.68 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 93167476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).