N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide

C27H28Cl2N2O2S — CID 4598511

About N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide

N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 4598511) has the molecular formula C27H28Cl2N2O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
• PubChem CID: 4598511
• Molecular Formula: C27H28Cl2N2O2S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 514.12
• IUPAC Name: N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
• SMILES: CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1
• InChI: InChI=1S/C27H28Cl2N2O2S/c1-2-3-13-30(25(32)16-19-7-5-4-6-8-19)18-26(33)31-14-11-24-22(12-15-34-24)27(31)21-10-9-20(28)17-23(21)29/h4-10,12,15,17,27H,2-3,11,13-14,16,18H2,1H3
• InChIKey: NNIBPMOOPCCDGC-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide?

The IUPAC name of N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (CID 4598511) is N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

What is the SMILES notation for N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide?

The canonical SMILES for N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1.

What is the InChIKey of N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide?

The InChIKey is NNIBPMOOPCCDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2S/c1-2-3-13-30(25(32)16-19-7-5-4-6-8-19)18-26(33)31-14-11-24-22(12-15-34-24)27(31)21-10-9-20(28)17-23(21)29/h4-10,12,15,17,27H,2-3,11,13-14,16,18H2,1H3.

What are the key properties of N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide?

N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 515.51 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 4598511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).