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

C26H35FN2O4S — CID 129423384

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

2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 129423384) has the molecular formula C26H35FN2O4S and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 129423384
• Molecular Formula: C26H35FN2O4S
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.23
• IUPAC Name: 2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CC(C)OC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1
• InChI: InChI=1S/C26H35FN2O4S/c1-18(2)32-16-21(30)14-28(13-19-6-7-19)15-26(31)29-10-8-25-23(9-11-34-25)24(29)17-33-22-5-3-4-20(27)12-22/h3-5,9,11-12,18-19,21,24,30H,6-8,10,13-17H2,1-2H3/t21-,24+/m0/s1
• InChIKey: XPQDTYLTAXJNPG-XUZZJYLKSA-N
• XLogP: 3.89
• 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	490.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 129423384) is 2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CC(C)OC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1.

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

The InChIKey is XPQDTYLTAXJNPG-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H35FN2O4S/c1-18(2)32-16-21(30)14-28(13-19-6-7-19)15-26(31)29-10-8-25-23(9-11-34-25)24(29)17-33-22-5-3-4-20(27)12-22/h3-5,9,11-12,18-19,21,24,30H,6-8,10,13-17H2,1-2H3/t21-,24+/m0/s1.

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

2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 490.64 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]-1-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 129423384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).