2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide

C15H16N6O4S3 — CID 4848092

IUPAC2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1S(N)(=O)=O
InChIInChI=1S/C15H16N6O4S3/c1-25-10-5-4-9(7-12(10)28(17,23)24)18-13(22)8-27-15-20-19-14(21(15)16)11-3-2-6-26-11/h2-7H,8,16H2,1H3,(H,18,22)(H2,17,23,24)
InChIKeyYWWKRUNACZEJEK-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.11
Rot. Bonds7

About 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide (PubChem CID 4848092) has the molecular formula C15H16N6O4S3 and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide
PubChem CID4848092
Molecular FormulaC15H16N6O4S3
Molecular Weight440.53 g/mol
Exact Mass440.04
IUPAC Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1S(N)(=O)=O
InChIInChI=1S/C15H16N6O4S3/c1-25-10-5-4-9(7-12(10)28(17,23)24)18-13(22)8-27-15-20-19-14(21(15)16)11-3-2-6-26-11/h2-7H,8,16H2,1H3,(H,18,22)(H2,17,23,24)
InChIKeyYWWKRUNACZEJEK-UHFFFAOYSA-N
XLogP1.11
TPSA155.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide (CID 4848092) is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1S(N)(=O)=O.
What is the InChIKey of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide?
The InChIKey is YWWKRUNACZEJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O4S3/c1-25-10-5-4-9(7-12(10)28(17,23)24)18-13(22)8-27-15-20-19-14(21(15)16)11-3-2-6-26-11/h2-7H,8,16H2,1H3,(H,18,22)(H2,17,23,24).
What are the key properties of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide?
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide has a molecular weight of 440.53 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4848092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).