N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide

C48H46N2O6S2 — CID 174431542

About N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide

N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide (PubChem CID 174431542) has the molecular formula C48H46N2O6S2 and a molecular weight of 811.04 g/mol. Its IUPAC name is N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide
• PubChem CID: 174431542
• Molecular Formula: C48H46N2O6S2
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.28
• IUPAC Name: N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide
• SMILES: NC(=O)CC1C=CC=CS1(=O)=O.O=C(c1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)cc1)N(Cc1ccccc1)OC1CCCCO1
• InChI: InChI=1S/C41H37NO3S.C7H9NO3S/c43-41(42(27-28-8-2-1-3-9-28)45-40-12-6-7-25-44-40)31-15-13-30(14-16-31)38-23-24-39(46-38)33-19-20-35-32(26-33)18-22-36-34-11-5-4-10-29(34)17-21-37(35)36;8-7(9)5-6-3-1-2-4-12(6,10)11/h1-5,8-11,13-16,18,22-24,26,40H,6-7,12,17,19-21,25,27H2;1-4,6H,5H2,(H2,8,9)
• InChIKey: ZSGLRLLKJTZPMZ-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 116.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide?

The IUPAC name of N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide (CID 174431542) is N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide.

What is the SMILES notation for N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide?

The canonical SMILES for N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide is NC(=O)CC1C=CC=CS1(=O)=O.O=C(c1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)cc1)N(Cc1ccccc1)OC1CCCCO1.

What is the InChIKey of N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide?

The InChIKey is ZSGLRLLKJTZPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37NO3S.C7H9NO3S/c43-41(42(27-28-8-2-1-3-9-28)45-40-12-6-7-25-44-40)31-15-13-30(14-16-31)38-23-24-39(46-38)33-19-20-35-32(26-33)18-22-36-34-11-5-4-10-29(34)17-21-37(35)36;8-7(9)5-6-3-1-2-4-12(6,10)11/h1-5,8-11,13-16,18,22-24,26,40H,6-7,12,17,19-21,25,27H2;1-4,6H,5H2,(H2,8,9).

What are the key properties of N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide?

N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide has a molecular weight of 811.04 g/mol, XLogP of 9.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide is sourced from PubChem (CID 174431542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).