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

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

N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide (PubChem CID 93170724) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide.

Molecular Properties

Compound Name	N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide
PubChem CID	93170724
Molecular Formula	C28H31FN2O4S
Molecular Weight	510.63 g/mol
Exact Mass	510.20
IUPAC Name	N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide
SMILES	COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1
InChI	InChI=1S/C28H31FN2O4S/c1-34-16-5-14-30(27(32)18-21-6-3-2-4-7-21)19-28(33)31-15-12-26-24(13-17-36-26)25(31)20-35-23-10-8-22(29)9-11-23/h2-4,6-11,13,17,25H,5,12,14-16,18-20H2,1H3/t25-/m0/s1
InChIKey	GDNGNXYLGUDDAT-VWLOTQADSA-N
XLogP	4.50
TPSA	59.08 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide (CID 93170724) is N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide.

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

The canonical SMILES for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide is COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1.

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

The InChIKey is GDNGNXYLGUDDAT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-34-16-5-14-30(27(32)18-21-6-3-2-4-7-21)19-28(33)31-15-12-26-24(13-17-36-26)25(31)20-35-23-10-8-22(29)9-11-23/h2-4,6-11,13,17,25H,5,12,14-16,18-20H2,1H3/t25-/m0/s1.

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

N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide has a molecular weight of 510.63 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide is sourced from PubChem (CID 93170724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).