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

C28H40N2O3S — CID 93167383

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

2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide (PubChem CID 93167383) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
• PubChem CID: 93167383
• Molecular Formula: C28H40N2O3S
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.28
• IUPAC Name: 2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)C(C)C
• InChI: InChI=1S/C28H40N2O3S/c1-7-21(6)16-29(28(32)20(4)5)17-27(31)30-14-12-26-24(13-15-34-26)25(30)18-33-23-10-8-22(9-11-23)19(2)3/h8-11,13,15,19-21,25H,7,12,14,16-18H2,1-6H3/t21-,25+/m1/s1
• InChIKey: URSSBSZLGWIBKP-BWKNWUBXSA-N
• XLogP: 5.91
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide (CID 93167383) is 2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide.

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

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

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

The InChIKey is URSSBSZLGWIBKP-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-7-21(6)16-29(28(32)20(4)5)17-27(31)30-14-12-26-24(13-15-34-26)25(30)18-33-23-10-8-22(9-11-23)19(2)3/h8-11,13,15,19-21,25H,7,12,14,16-18H2,1-6H3/t21-,25+/m1/s1.

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

2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide has a molecular weight of 484.71 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide is sourced from PubChem (CID 93167383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).