2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H34N2O4S — CID 42843325

About 2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 42843325) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 42843325
• Molecular Formula: C27H34N2O4S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.22
• IUPAC Name: 2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CCCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)Cc1ccco1
• InChI: InChI=1S/C27H34N2O4S/c1-3-5-21(30)16-28(17-23-6-4-14-32-23)18-27(31)29-13-11-26-24(12-15-34-26)25(29)19-33-22-9-7-20(2)8-10-22/h4,6-10,12,14-15,21,25,30H,3,5,11,13,16-19H2,1-2H3
• InChIKey: MSZIRTWZBUCDLW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 66.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 42843325) is 2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)Cc1ccco1.

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

The InChIKey is MSZIRTWZBUCDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-3-5-21(30)16-28(17-23-6-4-14-32-23)18-27(31)29-13-11-26-24(12-15-34-26)25(29)19-33-22-9-7-20(2)8-10-22/h4,6-10,12,14-15,21,25,30H,3,5,11,13,16-19H2,1-2H3.

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

2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 482.65 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[furan-2-ylmethyl(2-hydroxypentyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42843325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).