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

C30H38N2O4S2 — CID 98373508

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

N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (PubChem CID 98373508) has the molecular formula C30H38N2O4S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• PubChem CID: 98373508
• Molecular Formula: C30H38N2O4S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.23
• IUPAC Name: N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H38N2O4S2/c1-6-23(5)32(38(34,35)26-13-7-22(4)8-14-26)19-30(33)31-17-15-29-27(16-18-37-29)28(31)20-36-25-11-9-24(10-12-25)21(2)3/h7-14,16,18,21,23,28H,6,15,17,19-20H2,1-5H3/t23-,28-/m0/s1
• InChIKey: FPRAEZNKDODGQW-FIPFOOKPSA-N
• XLogP: 6.17
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (CID 98373508) is N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-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 N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is FPRAEZNKDODGQW-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H38N2O4S2/c1-6-23(5)32(38(34,35)26-13-7-22(4)8-14-26)19-30(33)31-17-15-29-27(16-18-37-29)28(31)20-36-25-11-9-24(10-12-25)21(2)3/h7-14,16,18,21,23,28H,6,15,17,19-20H2,1-5H3/t23-,28-/m0/s1.

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

N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide has a molecular weight of 554.78 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 98373508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).