4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide

C31H38N2O5S2 — CID 46012969

About 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide

4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (PubChem CID 46012969) has the molecular formula C31H38N2O5S2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• PubChem CID: 46012969
• Molecular Formula: C31H38N2O5S2
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.22
• IUPAC Name: 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C(C)C)cc2)CC2CCCO2)cc1
• InChI: InChI=1S/C31H38N2O5S2/c1-22(2)24-8-10-25(11-9-24)38-21-29-28-15-18-39-30(28)14-16-33(29)31(34)20-32(19-26-5-4-17-37-26)40(35,36)27-12-6-23(3)7-13-27/h6-13,15,18,22,26,29H,4-5,14,16-17,19-21H2,1-3H3
• InChIKey: NAUITARIOIZHOX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (CID 46012969) is 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C(C)C)cc2)CC2CCCO2)cc1.

What is the InChIKey of 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The InChIKey is NAUITARIOIZHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S2/c1-22(2)24-8-10-25(11-9-24)38-21-29-28-15-18-39-30(28)14-16-33(29)31(34)20-32(19-26-5-4-17-37-26)40(35,36)27-12-6-23(3)7-13-27/h6-13,15,18,22,26,29H,4-5,14,16-17,19-21H2,1-3H3.

What are the key properties of 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide has a molecular weight of 582.79 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 46012969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).