2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

C16H16N4O4S3 — CID 4854333

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESCc1sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H16N4O4S3/c1-8-9(2)26-15-13(8)14(22)19-16(20-15)25-7-12(21)18-10-4-3-5-11(6-10)27(17,23)24/h3-6H,7H2,1-2H3,(H,18,21)(H2,17,23,24)(H,19,20,22)
InChIKeyQYQBBDJCBYXELH-UHFFFAOYSA-N
MW424.53 g/mol
LogP1.98
Rot. Bonds5

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 4854333) has the molecular formula C16H16N4O4S3 and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
PubChem CID4854333
Molecular FormulaC16H16N4O4S3
Molecular Weight424.53 g/mol
Exact Mass424.03
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESCc1sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H16N4O4S3/c1-8-9(2)26-15-13(8)14(22)19-16(20-15)25-7-12(21)18-10-4-3-5-11(6-10)27(17,23)24/h3-6H,7H2,1-2H3,(H,18,21)(H2,17,23,24)(H,19,20,22)
InChIKeyQYQBBDJCBYXELH-UHFFFAOYSA-N
XLogP1.98
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 4854333) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is Cc1sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is QYQBBDJCBYXELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S3/c1-8-9(2)26-15-13(8)14(22)19-16(20-15)25-7-12(21)18-10-4-3-5-11(6-10)27(17,23)24/h3-6H,7H2,1-2H3,(H,18,21)(H2,17,23,24)(H,19,20,22).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4854333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).