N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C20H23N5O4S3 — CID 55384851

About N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 55384851) has the molecular formula C20H23N5O4S3 and a molecular weight of 493.64 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 55384851
• Molecular Formula: C20H23N5O4S3
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.09
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COc1ccc(C)cc1-n1nnnc1SCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H23N5O4S3/c1-14-5-6-18(29-2)17(10-14)25-20(21-22-23-25)31-12-19(26)24(11-16-4-3-8-30-16)15-7-9-32(27,28)13-15/h3-6,8,10,15H,7,9,11-13H2,1-2H3
• InChIKey: DGZKYBRJJPAAER-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 107.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 55384851) is N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(C)cc1-n1nnnc1SCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is DGZKYBRJJPAAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S3/c1-14-5-6-18(29-2)17(10-14)25-20(21-22-23-25)31-12-19(26)24(11-16-4-3-8-30-16)15-7-9-32(27,28)13-15/h3-6,8,10,15H,7,9,11-13H2,1-2H3.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?

N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 493.64 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 55384851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).