N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide

C24H31FN2O3S — CID 46012096

About N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide

N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide (PubChem CID 46012096) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide
• PubChem CID: 46012096
• Molecular Formula: C24H31FN2O3S
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.20
• IUPAC Name: N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide
• SMILES: CC(C)CC(=O)N(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C24H31FN2O3S/c1-16(2)13-23(28)27(17(3)4)14-24(29)26-11-9-22-20(10-12-31-22)21(26)15-30-19-7-5-18(25)6-8-19/h5-8,10,12,16-17,21H,9,11,13-15H2,1-4H3
• InChIKey: YZVPQQSPNZCYEK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide?

The IUPAC name of N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide (CID 46012096) is N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide.

What is the SMILES notation for N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide?

The canonical SMILES for N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide is CC(C)CC(=O)N(CC(=O)N1CCc2sccc2C1COc1ccc(F)cc1)C(C)C.

What is the InChIKey of N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide?

The InChIKey is YZVPQQSPNZCYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-16(2)13-23(28)27(17(3)4)14-24(29)26-11-9-22-20(10-12-31-22)21(26)15-30-19-7-5-18(25)6-8-19/h5-8,10,12,16-17,21H,9,11,13-15H2,1-4H3.

What are the key properties of N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide?

N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 446.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 46012096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).