N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide

C26H26N2O6S2 — CID 90940767

About N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide

N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 90940767) has the molecular formula C26H26N2O6S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 90940767
• Molecular Formula: C26H26N2O6S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.12
• IUPAC Name: N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC(CS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC2OCC(=O)C21)c1cc2ccccc2s1
• InChI: InChI=1S/C26H26N2O6S2/c29-20-14-34-21-10-6-12-28(24(20)21)26(31)19(16-36(32,33)15-17-7-2-1-3-8-17)27-25(30)23-13-18-9-4-5-11-22(18)35-23/h1-5,7-9,11,13,19,21,24H,6,10,12,14-16H2,(H,27,30)
• InChIKey: DHJLUBLSPVQOGZ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide (CID 90940767) is N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide is O=C(NC(CS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC2OCC(=O)C21)c1cc2ccccc2s1.

What is the InChIKey of N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is DHJLUBLSPVQOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S2/c29-20-14-34-21-10-6-12-28(24(20)21)26(31)19(16-36(32,33)15-17-7-2-1-3-8-17)27-25(30)23-13-18-9-4-5-11-22(18)35-23/h1-5,7-9,11,13,19,21,24H,6,10,12,14-16H2,(H,27,30).

What are the key properties of N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide?

N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-benzylsulfonyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90940767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).