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

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

3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 93167842) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 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-prop-2-enylbenzamide.

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-prop-2-enylbenzamide
PubChem CID	93167842
Molecular Formula	C27H27FN2O4S
Molecular Weight	494.59 g/mol
Exact Mass	494.17
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-prop-2-enylbenzamide
SMILES	C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1cccc(F)c1
InChI	InChI=1S/C27H27FN2O4S/c1-3-12-29(27(32)19-6-4-7-20(28)15-19)17-26(31)30-13-10-25-23(11-14-35-25)24(30)18-34-22-9-5-8-21(16-22)33-2/h3-9,11,14-16,24H,1,10,12-13,17-18H2,2H3/t24-/m1/s1
InChIKey	GMEGSBOYPUMAJK-XMMPIXPASA-N
XLogP	4.73
TPSA	59.08 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', '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-prop-2-enylbenzamide?

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-prop-2-enylbenzamide (CID 93167842) is 3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.

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-prop-2-enylbenzamide?

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-prop-2-enylbenzamide is C=CCN(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-prop-2-enylbenzamide?

The InChIKey is GMEGSBOYPUMAJK-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-3-12-29(27(32)19-6-4-7-20(28)15-19)17-26(31)30-13-10-25-23(11-14-35-25)24(30)18-34-22-9-5-8-21(16-22)33-2/h3-9,11,14-16,24H,1,10,12-13,17-18H2,2H3/t24-/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-prop-2-enylbenzamide?

3-fluoro-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 494.59 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-prop-2-enylbenzamide is sourced from PubChem (CID 93167842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).