2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C29H41N3O3S — CID 93167003

About 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 93167003) has the molecular formula C29H41N3O3S and a molecular weight of 511.73 g/mol. Its IUPAC name is 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 93167003
• Molecular Formula: C29H41N3O3S
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.29
• IUPAC Name: 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: CC(C)C(=O)N(CCN1CCCC1)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H41N3O3S/c1-21(2)23-7-9-24(10-8-23)35-20-26-25-12-18-36-27(25)11-15-32(26)28(33)19-31(29(34)22(3)4)17-16-30-13-5-6-14-30/h7-10,12,18,21-22,26H,5-6,11,13-17,19-20H2,1-4H3/t26-/m1/s1
• InChIKey: QFSNUGRRLUFAGK-AREMUKBSSA-N
• XLogP: 4.96
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 93167003) is 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

What is the SMILES notation for 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is CC(C)C(=O)N(CCN1CCCC1)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1.

What is the InChIKey of 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The InChIKey is QFSNUGRRLUFAGK-AREMUKBSSA-N. The full InChI is InChI=1S/C29H41N3O3S/c1-21(2)23-7-9-24(10-8-23)35-20-26-25-12-18-36-27(25)11-15-32(26)28(33)19-31(29(34)22(3)4)17-16-30-13-5-6-14-30/h7-10,12,18,21-22,26H,5-6,11,13-17,19-20H2,1-4H3/t26-/m1/s1.

What are the key properties of 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 511.73 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 93167003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).