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

C27H38N2O4S — CID 93220664

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

2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93220664) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93220664
• Molecular Formula: C27H38N2O4S
• Molecular Weight: 486.68 g/mol
• Exact Mass: 486.26
• IUPAC Name: 2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)COCC(C)C)C2CC2)c1
• InChI: InChI=1S/C27H38N2O4S/c1-19(2)16-32-17-22(30)14-28(21-7-8-21)15-27(31)29-11-9-26-24(10-12-34-26)25(29)18-33-23-6-4-5-20(3)13-23/h4-6,10,12-13,19,21-22,25,30H,7-9,11,14-18H2,1-3H3/t22-,25-/m0/s1
• InChIKey: IQXRCXMWGRDDHO-DHLKQENFSA-N
• XLogP: 4.06
• 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	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93220664) is 2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@H](O)COCC(C)C)C2CC2)c1.

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

The InChIKey is IQXRCXMWGRDDHO-DHLKQENFSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-19(2)16-32-17-22(30)14-28(21-7-8-21)15-27(31)29-11-9-26-24(10-12-34-26)25(29)18-33-23-6-4-5-20(3)13-23/h4-6,10,12-13,19,21-22,25,30H,7-9,11,14-18H2,1-3H3/t22-,25-/m0/s1.

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

2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 486.68 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]-1-[(4R)-4-[(3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93220664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).