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

C24H32N2O4S — CID 98631198

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

2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98631198) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 98631198
• Molecular Formula: C24H32N2O4S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.21
• IUPAC Name: 2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C1CC1
• InChI: InChI=1S/C24H32N2O4S/c1-17-3-7-20(8-4-17)30-16-22-21-10-12-31-23(21)9-11-26(22)24(28)14-25(18-5-6-18)13-19(27)15-29-2/h3-4,7-8,10,12,18-19,22,27H,5-6,9,11,13-16H2,1-2H3/t19-,22+/m1/s1
• InChIKey: BWMNXSVSOOBQRK-KNQAVFIVSA-N
• XLogP: 3.03
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98631198) is 2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C1CC1.

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

The InChIKey is BWMNXSVSOOBQRK-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-17-3-7-20(8-4-17)30-16-22-21-10-12-31-23(21)9-11-26(22)24(28)14-25(18-5-6-18)13-19(27)15-29-2/h3-4,7-8,10,12,18-19,22,27H,5-6,9,11,13-16H2,1-2H3/t19-,22+/m1/s1.

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

2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 444.60 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2R)-2-hydroxy-3-methoxypropyl]amino]-1-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98631198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).