1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide

C21H23N3O4S2 — CID 51662253

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 51662253) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide
• PubChem CID: 51662253
• Molecular Formula: C21H23N3O4S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.11
• IUPAC Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide
• SMILES: COc1ccccc1CCNC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1
• InChI: InChI=1S/C21H23N3O4S2/c1-28-19-6-3-2-5-15(19)8-10-22-21(25)17-13-18(20-7-4-11-29-20)24(23-17)16-9-12-30(26,27)14-16/h2-7,11,13,16H,8-10,12,14H2,1H3,(H,22,25)/t16-/m0/s1
• InChIKey: TUMHMJIHMZJFKR-INIZCTEOSA-N
• XLogP: 2.95
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide?

The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide (CID 51662253) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide?

The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide is COc1ccccc1CCNC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1.

What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide?

The InChIKey is TUMHMJIHMZJFKR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-28-19-6-3-2-5-15(19)8-10-22-21(25)17-13-18(20-7-4-11-29-20)24(23-17)16-9-12-30(26,27)14-16/h2-7,11,13,16H,8-10,12,14H2,1H3,(H,22,25)/t16-/m0/s1.

What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide?

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 51662253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).