2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide

C16H16N4O3S3 — CID 3505680

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1C
InChIInChI=1S/C16H16N4O3S3/c1-9-10(2)25-16-14(9)15(18-8-19-16)24-7-13(21)20-11-4-3-5-12(6-11)26(17,22)23/h3-6,8H,7H2,1-2H3,(H,20,21)(H2,17,22,23)
InChIKeyCJCQWGOVJBVPKA-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.69
Rot. Bonds5

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide (PubChem CID 3505680) has the molecular formula C16H16N4O3S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
PubChem CID3505680
Molecular FormulaC16H16N4O3S3
Molecular Weight408.53 g/mol
Exact Mass408.04
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1C
InChIInChI=1S/C16H16N4O3S3/c1-9-10(2)25-16-14(9)15(18-8-19-16)24-7-13(21)20-11-4-3-5-12(6-11)26(17,22)23/h3-6,8H,7H2,1-2H3,(H,20,21)(H2,17,22,23)
InChIKeyCJCQWGOVJBVPKA-UHFFFAOYSA-N
XLogP2.69
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide (CID 3505680) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide is Cc1sc2ncnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1C.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is CJCQWGOVJBVPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S3/c1-9-10(2)25-16-14(9)15(18-8-19-16)24-7-13(21)20-11-4-3-5-12(6-11)26(17,22)23/h3-6,8H,7H2,1-2H3,(H,20,21)(H2,17,22,23).
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 408.53 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 3505680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).