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

C25H30Cl2N2O4S — CID 3612318

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

ethyl 4-[butyl-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 3612318) has the molecular formula C25H30Cl2N2O4S and a molecular weight of 525.50 g/mol. Its IUPAC name is ethyl 4-[butyl-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[butyl-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 3612318
• Molecular Formula: C25H30Cl2N2O4S
• Molecular Weight: 525.50 g/mol
• Exact Mass: 524.13
• IUPAC Name: ethyl 4-[butyl-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)CCC(=O)OCC
• InChI: InChI=1S/C25H30Cl2N2O4S/c1-3-5-12-28(22(30)8-9-24(32)33-4-2)16-23(31)29-13-10-21-19(11-14-34-21)25(29)18-7-6-17(26)15-20(18)27/h6-7,11,14-15,25H,3-5,8-10,12-13,16H2,1-2H3
• InChIKey: QVVGXQLCUIIXIW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[butyl-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]-4-oxobutanoate (CID 3612318) is ethyl 4-[butyl-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]-4-oxobutanoate.

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

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

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

The InChIKey is QVVGXQLCUIIXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4S/c1-3-5-12-28(22(30)8-9-24(32)33-4-2)16-23(31)29-13-10-21-19(11-14-34-21)25(29)18-7-6-17(26)15-20(18)27/h6-7,11,14-15,25H,3-5,8-10,12-13,16H2,1-2H3.

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

ethyl 4-[butyl-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 525.50 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[butyl-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 3612318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).