N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide

C28H27Cl2N3O3S2 — CID 4235850

About N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide (PubChem CID 4235850) has the molecular formula C28H27Cl2N3O3S2 and a molecular weight of 588.58 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide
• PubChem CID: 4235850
• Molecular Formula: C28H27Cl2N3O3S2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 587.09
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)S(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C28H27Cl2N3O3S2/c1-18(2)16-32(38(35,36)25-7-3-5-19-6-4-12-31-27(19)25)17-26(34)33-13-10-24-22(11-14-37-24)28(33)21-9-8-20(29)15-23(21)30/h3-9,11-12,14-15,18,28H,10,13,16-17H2,1-2H3
• InChIKey: LZUGIJVVZXOOQU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide?

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide (CID 4235850) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide.

What is the SMILES notation for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide?

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide is CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)S(=O)(=O)c1cccc2cccnc12.

What is the InChIKey of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide?

The InChIKey is LZUGIJVVZXOOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3S2/c1-18(2)16-32(38(35,36)25-7-3-5-19-6-4-12-31-27(19)25)17-26(34)33-13-10-24-22(11-14-37-24)28(33)21-9-8-20(29)15-23(21)30/h3-9,11-12,14-15,18,28H,10,13,16-17H2,1-2H3.

What are the key properties of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide?

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide has a molecular weight of 588.58 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)quinoline-8-sulfonamide is sourced from PubChem (CID 4235850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).