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

C28H29FN2O3S — CID 46011234

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

N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide (PubChem CID 46011234) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide
• PubChem CID: 46011234
• Molecular Formula: C28H29FN2O3S
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C28H29FN2O3S/c1-4-12-30(28(33)21-6-5-7-22(29)16-21)17-27(32)31-13-10-26-23(11-14-35-26)24(31)18-34-25-9-8-19(2)15-20(25)3/h4-9,11,14-16,24H,1,10,12-13,17-18H2,2-3H3
• InChIKey: DHWVFFZRSPMFLA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide (CID 46011234) is N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide.

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

The canonical SMILES for N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1C)C(=O)c1cccc(F)c1.

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

The InChIKey is DHWVFFZRSPMFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-4-12-30(28(33)21-6-5-7-22(29)16-21)17-27(32)31-13-10-26-23(11-14-35-26)24(31)18-34-25-9-8-19(2)15-20(25)3/h4-9,11,14-16,24H,1,10,12-13,17-18H2,2-3H3.

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

N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide has a molecular weight of 492.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 46011234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).