N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide

C28H29ClN2O3S — CID 46010256

About N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide (PubChem CID 46010256) has the molecular formula C28H29ClN2O3S and a molecular weight of 509.07 g/mol. Its IUPAC name is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide
• PubChem CID: 46010256
• Molecular Formula: C28H29ClN2O3S
• Molecular Weight: 509.07 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C28H29ClN2O3S/c1-3-13-30(27(32)17-21-7-5-4-6-8-21)18-28(33)31-14-11-26-23(12-15-35-26)25(31)19-34-22-9-10-24(29)20(2)16-22/h3-10,12,15-16,25H,1,11,13-14,17-19H2,2H3
• InChIKey: NEQICWGRLSXJDE-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.07
LogP ≤ 5	5.47
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-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide?

The IUPAC name of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide (CID 46010256) is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide.

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

The canonical SMILES for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)Cc1ccccc1.

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

The InChIKey is NEQICWGRLSXJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3S/c1-3-13-30(27(32)17-21-7-5-4-6-8-21)18-28(33)31-14-11-26-23(12-15-35-26)25(31)19-34-22-9-10-24(29)20(2)16-22/h3-10,12,15-16,25H,1,11,13-14,17-19H2,2H3.

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

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide has a molecular weight of 509.07 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 46010256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).