2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide

C14H13ClN4O4S — CID 2902083

IUPAC2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)Nc2cccc(Cl)c2)NC1=O
InChIInChI=1S/C14H13ClN4O4S/c1-7(20)16-11-12(22)18-14(19-13(11)23)24-6-10(21)17-9-4-2-3-8(15)5-9/h2-5,11H,6H2,1H3,(H,16,20)(H,17,21)(H,18,19,22,23)
InChIKeyQMEHIOSUGCXUGN-UHFFFAOYSA-N
MW368.80 g/mol
LogP0.53
Rot. Bonds4

About 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide

2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 2902083) has the molecular formula C14H13ClN4O4S and a molecular weight of 368.80 g/mol. Its IUPAC name is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID2902083
Molecular FormulaC14H13ClN4O4S
Molecular Weight368.80 g/mol
Exact Mass368.03
IUPAC Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)Nc2cccc(Cl)c2)NC1=O
InChIInChI=1S/C14H13ClN4O4S/c1-7(20)16-11-12(22)18-14(19-13(11)23)24-6-10(21)17-9-4-2-3-8(15)5-9/h2-5,11H,6H2,1H3,(H,16,20)(H,17,21)(H,18,19,22,23)
InChIKeyQMEHIOSUGCXUGN-UHFFFAOYSA-N
XLogP0.53
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide (CID 2902083) is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide is CC(=O)NC1C(=O)N=C(SCC(=O)Nc2cccc(Cl)c2)NC1=O.
What is the InChIKey of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is QMEHIOSUGCXUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O4S/c1-7(20)16-11-12(22)18-14(19-13(11)23)24-6-10(21)17-9-4-2-3-8(15)5-9/h2-5,11H,6H2,1H3,(H,16,20)(H,17,21)(H,18,19,22,23).
What are the key properties of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 368.80 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 2902083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).