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

C25H33FN2O3S — CID 42843456

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

2-[cyclopropylmethyl-(3-hydroxy-3-methylbutan-2-yl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 42843456) has the molecular formula C25H33FN2O3S and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(3-hydroxy-3-methylbutan-2-yl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-(3-hydroxy-3-methylbutan-2-yl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 42843456
• Molecular Formula: C25H33FN2O3S
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.22
• IUPAC Name: 2-[cyclopropylmethyl-(3-hydroxy-3-methylbutan-2-yl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: CC(N(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC1CC1)C(C)(C)O
• InChI: InChI=1S/C25H33FN2O3S/c1-17(25(2,3)30)27(14-18-4-5-18)15-24(29)28-12-10-23-21(11-13-32-23)22(28)16-31-20-8-6-19(26)7-9-20/h6-9,11,13,17-18,22,30H,4-5,10,12,14-16H2,1-3H3
• InChIKey: NEMUDSIHLVXSGP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropylmethyl-(3-hydroxy-3-methylbutan-2-yl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 42843456) is 2-[cyclopropylmethyl-(3-hydroxy-3-methylbutan-2-yl)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-(3-hydroxy-3-methylbutan-2-yl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

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

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

The InChIKey is NEMUDSIHLVXSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3S/c1-17(25(2,3)30)27(14-18-4-5-18)15-24(29)28-12-10-23-21(11-13-32-23)22(28)16-31-20-8-6-19(26)7-9-20/h6-9,11,13,17-18,22,30H,4-5,10,12,14-16H2,1-3H3.

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

2-[cyclopropylmethyl-(3-hydroxy-3-methylbutan-2-yl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 460.62 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-(3-hydroxy-3-methylbutan-2-yl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42843456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).