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

C26H24Cl2N2O2S — CID 5040692

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

2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide (PubChem CID 5040692) has the molecular formula C26H24Cl2N2O2S and a molecular weight of 499.46 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide
• PubChem CID: 5040692
• Molecular Formula: C26H24Cl2N2O2S
• Molecular Weight: 499.46 g/mol
• Exact Mass: 498.09
• IUPAC Name: 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C(Cl)c1ccccc1
• InChI: InChI=1S/C26H24Cl2N2O2S/c1-2-14-29(26(32)24(28)18-6-4-3-5-7-18)17-23(31)30-15-12-22-21(13-16-33-22)25(30)19-8-10-20(27)11-9-19/h2-11,13,16,24-25H,1,12,14-15,17H2
• InChIKey: JQCXMMVUSBBKPV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide (CID 5040692) is 2-chloro-N-[2-[4-(4-chlorophenyl)-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 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide?

The canonical SMILES for 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C(Cl)c1ccccc1.

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

The InChIKey is JQCXMMVUSBBKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2S/c1-2-14-29(26(32)24(28)18-6-4-3-5-7-18)17-23(31)30-15-12-22-21(13-16-33-22)25(30)19-8-10-20(27)11-9-19/h2-11,13,16,24-25H,1,12,14-15,17H2.

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

2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide has a molecular weight of 499.46 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 5040692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).