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

C24H31FN2O4S — CID 46027189

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

2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46027189) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)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-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 46027189
• Molecular Formula: C24H31FN2O4S
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.20
• IUPAC Name: 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: COCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC1CC1
• InChI: InChI=1S/C24H31FN2O4S/c1-30-15-19(28)13-26(12-17-2-3-17)14-24(29)27-10-8-23-21(9-11-32-23)22(27)16-31-20-6-4-18(25)5-7-20/h4-7,9,11,17,19,22,28H,2-3,8,10,12-16H2,1H3
• InChIKey: PKTKNLFWHFAWPZ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)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-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46027189) is 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)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-hydroxy-3-methoxypropyl)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-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is COCC(O)CN(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)CC1CC1.

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

The InChIKey is PKTKNLFWHFAWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c1-30-15-19(28)13-26(12-17-2-3-17)14-24(29)27-10-8-23-21(9-11-32-23)22(27)16-31-20-6-4-18(25)5-7-20/h4-7,9,11,17,19,22,28H,2-3,8,10,12-16H2,1H3.

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

2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 462.59 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-(2-hydroxy-3-methoxypropyl)amino]-1-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46027189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).