N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C24H28N2O7S2 — CID 20937163

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 20937163) has the molecular formula C24H28N2O7S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
• PubChem CID: 20937163
• Molecular Formula: C24H28N2O7S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.13
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)c2cccs2)CC3)cc1OC
• InChI: InChI=1S/C24H28N2O7S2/c1-16-21(22(27)25-11-8-17-6-7-18(31-2)19(15-17)32-3)24(33-23(16)28)9-12-26(13-10-24)35(29,30)20-5-4-14-34-20/h4-7,14-15H,8-13H2,1-3H3,(H,25,27)
• InChIKey: GOEOCSIJANUGPV-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 20937163) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is COc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)c2cccs2)CC3)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?

The InChIKey is GOEOCSIJANUGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S2/c1-16-21(22(27)25-11-8-17-6-7-18(31-2)19(15-17)32-3)24(33-23(16)28)9-12-26(13-10-24)35(29,30)20-5-4-14-34-20/h4-7,14-15H,8-13H2,1-3H3,(H,25,27).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 20937163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).