N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide

C26H36N2O4S — CID 93167628

About N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide (PubChem CID 93167628) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 93167628
• Molecular Formula: C26H36N2O4S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.24
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)CC(C)C
• InChI: InChI=1S/C26H36N2O4S/c1-6-19(4)28(25(29)14-18(2)3)16-26(30)27-12-10-24-22(11-13-33-24)23(27)17-32-21-9-7-8-20(15-21)31-5/h7-9,11,13,15,18-19,23H,6,10,12,14,16-17H2,1-5H3/t19-,23+/m0/s1
• InChIKey: BXDIHWHJNOJJRD-WMZHIEFXSA-N
• XLogP: 4.93
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide (CID 93167628) is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)CC(C)C.

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

The InChIKey is BXDIHWHJNOJJRD-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-6-19(4)28(25(29)14-18(2)3)16-26(30)27-12-10-24-22(11-13-33-24)23(27)17-32-21-9-7-8-20(15-21)31-5/h7-9,11,13,15,18-19,23H,6,10,12,14,16-17H2,1-5H3/t19-,23+/m0/s1.

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 472.65 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 93167628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).