3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide

C26H36N2O3S — CID 93171020

About 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide

3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide (PubChem CID 93171020) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide
• PubChem CID: 93171020
• Molecular Formula: C26H36N2O3S
• Molecular Weight: 456.65 g/mol
• Exact Mass: 456.24
• IUPAC Name: 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide
• SMILES: Cc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(CC(C)C)C(=O)CC(C)C
• InChI: InChI=1S/C26H36N2O3S/c1-18(2)14-25(29)27(15-19(3)4)16-26(30)28-12-10-24-21(11-13-32-24)22(28)17-31-23-9-7-6-8-20(23)5/h6-9,11,13,18-19,22H,10,12,14-17H2,1-5H3/t22-/m1/s1
• InChIKey: YWFQEQHKQNYKBH-JOCHJYFZSA-N
• XLogP: 5.09
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide?

The IUPAC name of 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide (CID 93171020) is 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide?

The canonical SMILES for 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide is Cc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(CC(C)C)C(=O)CC(C)C.

What is the InChIKey of 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide?

The InChIKey is YWFQEQHKQNYKBH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-18(2)14-25(29)27(15-19(3)4)16-26(30)28-12-10-24-21(11-13-32-24)22(28)17-31-23-9-7-6-8-20(23)5/h6-9,11,13,18-19,22H,10,12,14-17H2,1-5H3/t22-/m1/s1.

What are the key properties of 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide?

3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide has a molecular weight of 456.65 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 93171020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).