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

C43H44N2O7S2 — CID 174431369

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

2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate (PubChem CID 174431369) has the molecular formula C43H44N2O7S2 and a molecular weight of 764.97 g/mol. Its IUPAC name is 2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
• PubChem CID: 174431369
• Molecular Formula: C43H44N2O7S2
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.26
• IUPAC Name: 2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
• SMILES: COC(=O)N(Cc1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)cc1)OC1CCCCO1.NC(=O)CC1C=CC=CS1(=O)=O
• InChI: InChI=1S/C36H35NO4S.C7H9NO3S/c1-39-36(38)37(41-35-8-4-5-21-40-35)23-24-9-11-26(12-10-24)33-19-20-34(42-33)28-15-16-30-27(22-28)14-18-31-29-7-3-2-6-25(29)13-17-32(30)31;8-7(9)5-6-3-1-2-4-12(6,10)11/h2-3,6-7,9-12,14,18-20,22,35H,4-5,8,13,15-17,21,23H2,1H3;1-4,6H,5H2,(H2,8,9)
• InChIKey: DBTJFHRONVKFRJ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 125.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate (CID 174431369) is 2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for 2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate is COC(=O)N(Cc1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)cc1)OC1CCCCO1.NC(=O)CC1C=CC=CS1(=O)=O.

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

The InChIKey is DBTJFHRONVKFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO4S.C7H9NO3S/c1-39-36(38)37(41-35-8-4-5-21-40-35)23-24-9-11-26(12-10-24)33-19-20-34(42-33)28-15-16-30-27(22-28)14-18-31-29-7-3-2-6-25(29)13-17-32(30)31;8-7(9)5-6-3-1-2-4-12(6,10)11/h2-3,6-7,9-12,14,18-20,22,35H,4-5,8,13,15-17,21,23H2,1H3;1-4,6H,5H2,(H2,8,9).

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

2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate has a molecular weight of 764.97 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 174431369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).