2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide

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

2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide (PubChem CID 93169037) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name	2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide
PubChem CID	93169037
Molecular Formula	C26H25FN2O3S
Molecular Weight	464.56 g/mol
Exact Mass	464.16
IUPAC Name	2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide
SMILES	C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)c1ccccc1F
InChI	InChI=1S/C26H25FN2O3S/c1-2-14-28(26(31)20-10-6-7-11-22(20)27)17-25(30)29-15-12-24-21(13-16-33-24)23(29)18-32-19-8-4-3-5-9-19/h2-11,13,16,23H,1,12,14-15,17-18H2/t23-/m1/s1
InChIKey	JNKGEQVXDDDJII-HSZRJFAPSA-N
XLogP	4.72
TPSA	49.85 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide?

The IUPAC name of 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide (CID 93169037) is 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide?

The canonical SMILES for 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide?

The InChIKey is JNKGEQVXDDDJII-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-2-14-28(26(31)20-10-6-7-11-22(20)27)17-25(30)29-15-12-24-21(13-16-33-24)23(29)18-32-19-8-4-3-5-9-19/h2-11,13,16,23H,1,12,14-15,17-18H2/t23-/m1/s1.

What are the key properties of 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide?

2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide has a molecular weight of 464.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-oxo-2-[(4S)-4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 93169037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).