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

C28H28Cl2N2O4S2 — CID 3543812

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide (PubChem CID 3543812) has the molecular formula C28H28Cl2N2O4S2 and a molecular weight of 591.58 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-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide
• PubChem CID: 3543812
• Molecular Formula: C28H28Cl2N2O4S2
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.09
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide
• SMILES: O=C(CN(CC1CCCO1)S(=O)(=O)C=Cc1ccccc1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H28Cl2N2O4S2/c29-21-8-9-23(25(30)17-21)28-24-11-15-37-26(24)10-13-32(28)27(33)19-31(18-22-7-4-14-36-22)38(34,35)16-12-20-5-2-1-3-6-20/h1-3,5-6,8-9,11-12,15-17,22,28H,4,7,10,13-14,18-19H2
• InChIKey: SYWUUSHRLFXONN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	6.01
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-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide?

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide (CID 3543812) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide.

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-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide?

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide is O=C(CN(CC1CCCO1)S(=O)(=O)C=Cc1ccccc1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl.

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-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide?

The InChIKey is SYWUUSHRLFXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4S2/c29-21-8-9-23(25(30)17-21)28-24-11-15-37-26(24)10-13-32(28)27(33)19-31(18-22-7-4-14-36-22)38(34,35)16-12-20-5-2-1-3-6-20/h1-3,5-6,8-9,11-12,15-17,22,28H,4,7,10,13-14,18-19H2.

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-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide?

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide has a molecular weight of 591.58 g/mol, XLogP of 6.01, 8 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-(oxolan-2-ylmethyl)-2-phenylethenesulfonamide is sourced from PubChem (CID 3543812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).