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

C28H31FN2O3S — CID 46011877

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

N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 46011877) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
• PubChem CID: 46011877
• Molecular Formula: C28H31FN2O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C28H31FN2O3S/c1-3-20(2)31(27(32)16-21-8-5-4-6-9-21)18-28(33)30-14-12-26-24(13-15-35-26)25(30)19-34-23-11-7-10-22(29)17-23/h4-11,13,15,17,20,25H,3,12,14,16,18-19H2,1-2H3
• InChIKey: QGHJTNMJLSBHHN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (CID 46011877) is N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

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

The canonical SMILES for N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is CCC(C)N(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(=O)Cc1ccccc1.

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

The InChIKey is QGHJTNMJLSBHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-3-20(2)31(27(32)16-21-8-5-4-6-9-21)18-28(33)30-14-12-26-24(13-15-35-26)25(30)19-34-23-11-7-10-22(29)17-23/h4-11,13,15,17,20,25H,3,12,14,16,18-19H2,1-2H3.

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

N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 494.63 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 46011877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).