2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H38N2O4S — CID 46026879

About 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46026879) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 46026879
• Molecular Formula: C27H38N2O4S
• Molecular Weight: 486.68 g/mol
• Exact Mass: 486.26
• IUPAC Name: 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: COCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)CC1CC1
• InChI: InChI=1S/C27H38N2O4S/c1-19(2)21-6-8-23(9-7-21)33-18-25-24-11-13-34-26(24)10-12-29(25)27(31)16-28(14-20-4-5-20)15-22(30)17-32-3/h6-9,11,13,19-20,22,25,30H,4-5,10,12,14-18H2,1-3H3
• InChIKey: DIYPUTZVJLJPAR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46026879) is 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)CC1CC1.

What is the InChIKey of 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is DIYPUTZVJLJPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-19(2)21-6-8-23(9-7-21)33-18-25-24-11-13-34-26(24)10-12-29(25)27(31)16-28(14-20-4-5-20)15-22(30)17-32-3/h6-9,11,13,19-20,22,25,30H,4-5,10,12,14-18H2,1-3H3.

What are the key properties of 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 486.68 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46026879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).