2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C14H16N4O5S2 — CID 3132115

IUPAC2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCC1C(=O)N=C(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)NC1=O
InChIInChI=1S/C14H16N4O5S2/c1-2-10-12(20)17-14(18-13(10)21)24-7-11(19)16-8-3-5-9(6-4-8)25(15,22)23/h3-6,10H,2,7H2,1H3,(H,16,19)(H2,15,22,23)(H,17,18,20,21)
InChIKeyMUWGHIPSKLJLLP-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.04
Rot. Bonds5

About 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 3132115) has the molecular formula C14H16N4O5S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID3132115
Molecular FormulaC14H16N4O5S2
Molecular Weight384.44 g/mol
Exact Mass384.06
IUPAC Name2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCC1C(=O)N=C(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)NC1=O
InChIInChI=1S/C14H16N4O5S2/c1-2-10-12(20)17-14(18-13(10)21)24-7-11(19)16-8-3-5-9(6-4-8)25(15,22)23/h3-6,10H,2,7H2,1H3,(H,16,19)(H2,15,22,23)(H,17,18,20,21)
InChIKeyMUWGHIPSKLJLLP-UHFFFAOYSA-N
XLogP0.04
TPSA147.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 3132115) is 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is CCC1C(=O)N=C(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)NC1=O.
What is the InChIKey of 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is MUWGHIPSKLJLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S2/c1-2-10-12(20)17-14(18-13(10)21)24-7-11(19)16-8-3-5-9(6-4-8)25(15,22)23/h3-6,10H,2,7H2,1H3,(H,16,19)(H2,15,22,23)(H,17,18,20,21).
What are the key properties of 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 384.44 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 3132115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).