N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide

C30H32N2O3S2 — CID 98373619

About N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide

N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide (PubChem CID 98373619) has the molecular formula C30H32N2O3S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide
• PubChem CID: 98373619
• Molecular Formula: C30H32N2O3S2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.19
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)S(=O)(=O)c1cccc2ccccc12
• InChI: InChI=1S/C30H32N2O3S2/c1-4-22(3)32(37(34,35)28-15-9-12-23-11-6-8-14-25(23)28)20-29(33)31-18-16-27-26(17-19-36-27)30(31)24-13-7-5-10-21(24)2/h5-15,17,19,22,30H,4,16,18,20H2,1-3H3/t22-,30+/m1/s1
• InChIKey: LFKYERWKEAXOPG-RCRUUEGKSA-N
• XLogP: 6.17
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide (CID 98373619) is N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)S(=O)(=O)c1cccc2ccccc12.

What is the InChIKey of N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide?

The InChIKey is LFKYERWKEAXOPG-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H32N2O3S2/c1-4-22(3)32(37(34,35)28-15-9-12-23-11-6-8-14-25(23)28)20-29(33)31-18-16-27-26(17-19-36-27)30(31)24-13-7-5-10-21(24)2/h5-15,17,19,22,30H,4,16,18,20H2,1-3H3/t22-,30+/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide?

N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide has a molecular weight of 532.73 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 98373619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).