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

C26H33FN2O3S — CID 46027185

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

2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46027185) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 46027185
• Molecular Formula: C26H33FN2O3S
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.22
• IUPAC Name: 2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC1CC1
• InChI: InChI=1S/C26H33FN2O3S/c1-2-3-4-21(30)16-28(15-19-5-6-19)17-26(31)29-13-11-25-23(12-14-33-25)24(29)18-32-22-9-7-20(27)8-10-22/h2,7-10,12,14,19,21,24,30H,1,3-6,11,13,15-18H2
• InChIKey: BUVWKEDQTSNVEB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46027185) is 2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC1CC1.

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

The InChIKey is BUVWKEDQTSNVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c1-2-3-4-21(30)16-28(15-19-5-6-19)17-26(31)29-13-11-25-23(12-14-33-25)24(29)18-32-22-9-7-20(27)8-10-22/h2,7-10,12,14,19,21,24,30H,1,3-6,11,13,15-18H2.

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

2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 472.63 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl(2-hydroxyhex-5-enyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46027185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).