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

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

2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 93170719) has the molecular formula C27H28F2N2O4S and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name	2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
PubChem CID	93170719
Molecular Formula	C27H28F2N2O4S
Molecular Weight	514.59 g/mol
Exact Mass	514.17
IUPAC Name	2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILES	COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccccc1F
InChI	InChI=1S/C27H28F2N2O4S/c1-34-15-4-13-30(27(33)21-5-2-3-6-23(21)29)17-26(32)31-14-11-25-22(12-16-36-25)24(31)18-35-20-9-7-19(28)8-10-20/h2-3,5-10,12,16,24H,4,11,13-15,17-18H2,1H3/t24-/m1/s1
InChIKey	RGWMNDAMDWLBTP-XMMPIXPASA-N
XLogP	4.71
TPSA	59.08 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.71
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 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 93170719) is 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccccc1F.

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

The InChIKey is RGWMNDAMDWLBTP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28F2N2O4S/c1-34-15-4-13-30(27(33)21-5-2-3-6-23(21)29)17-26(32)31-14-11-25-22(12-16-36-25)24(31)18-35-20-9-7-19(28)8-10-20/h2-3,5-10,12,16,24H,4,11,13-15,17-18H2,1H3/t24-/m1/s1.

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

2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 514.59 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 93170719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).