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

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

3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 93167729) has the molecular formula C28H31FN2O5S and a molecular weight of 526.63 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name	3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
PubChem CID	93167729
Molecular Formula	C28H31FN2O5S
Molecular Weight	526.63 g/mol
Exact Mass	526.19
IUPAC Name	3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)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]1COc1cccc(OC)c1)C(=O)c1cccc(F)c1
InChI	InChI=1S/C28H31FN2O5S/c1-34-14-5-12-30(28(33)20-6-3-7-21(29)16-20)18-27(32)31-13-10-26-24(11-15-37-26)25(31)19-36-23-9-4-8-22(17-23)35-2/h3-4,6-9,11,15-17,25H,5,10,12-14,18-19H2,1-2H3/t25-/m1/s1
InChIKey	LKDWKBXRFDHWQV-RUZDIDTESA-N
XLogP	4.58
TPSA	68.31 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 93167729) is 3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)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]1COc1cccc(OC)c1)C(=O)c1cccc(F)c1.

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

The InChIKey is LKDWKBXRFDHWQV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31FN2O5S/c1-34-14-5-12-30(28(33)20-6-3-7-21(29)16-20)18-27(32)31-13-10-26-24(11-15-37-26)25(31)19-36-23-9-4-8-22(17-23)35-2/h3-4,6-9,11,15-17,25H,5,10,12-14,18-19H2,1-2H3/t25-/m1/s1.

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

3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 526.63 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 93167729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).