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

C15H15ClN4O4S — CID 2954194

IUPAC2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCC(=O)NC1C(=O)N=C(SC(C)C(=O)Nc2cccc(Cl)c2)NC1=O
InChIInChI=1S/C15H15ClN4O4S/c1-7(12(22)18-10-5-3-4-9(16)6-10)25-15-19-13(23)11(14(24)20-15)17-8(2)21/h3-7,11H,1-2H3,(H,17,21)(H,18,22)(H,19,20,23,24)
InChIKeyMUJSPIPYVOBUSS-UHFFFAOYSA-N
MW382.83 g/mol
LogP0.92
Rot. Bonds4

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

2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide (PubChem CID 2954194) has the molecular formula C15H15ClN4O4S and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
PubChem CID2954194
Molecular FormulaC15H15ClN4O4S
Molecular Weight382.83 g/mol
Exact Mass382.05
IUPAC Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCC(=O)NC1C(=O)N=C(SC(C)C(=O)Nc2cccc(Cl)c2)NC1=O
InChIInChI=1S/C15H15ClN4O4S/c1-7(12(22)18-10-5-3-4-9(16)6-10)25-15-19-13(23)11(14(24)20-15)17-8(2)21/h3-7,11H,1-2H3,(H,17,21)(H,18,22)(H,19,20,23,24)
InChIKeyMUJSPIPYVOBUSS-UHFFFAOYSA-N
XLogP0.92
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 50.92
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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Related Compounds

(2Z)-N-(3-chlorophenyl)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139557
N-(4-chlorophenyl)-2-[methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetamide
CID 2539933
N-(3-chlorophenyl)-3-methyl-2-(methylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxamide hydrobromide
CID 2936824
2-{[5-(acetylamino)-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl]thio}-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 5104177
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 135401487
2-{[5-(acetylamino)-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl]sulfanyl}-N-(3-chlorophenyl)acetamide
CID 2902083
2-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanyl)-N-(3-chloro-phenyl)-acetamide
CID 135416141
(2Z)-N-(3-chlorophenyl)-3-methyl-2-(methylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxamide
CID 713488
N-(3-chloro-4-fluorophenyl)-2-((6-isopropyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)thio)acetamide
CID 135773711
(R)-2-(6-amino-4-oxo-1,4-dihydropyrimidin-2-ylthio)-N-(4-chlorophenyl)propanamide
CID 135817354
N-(3-chlorophenyl)-4-oxo-7,8-dihydro-4H,6H-pyrimido[2,1-b][1,3]thiazine-2-carboxamide
CID 1282155
N-(3-chlorophenyl)-5-oxo-2,3-dihydro-5H-imidazo[2,1-b][1,3]thiazine-7-carboxamide
CID 929746

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide (CID 2954194) is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide is CC(=O)NC1C(=O)N=C(SC(C)C(=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)propanamide?
The InChIKey is MUJSPIPYVOBUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O4S/c1-7(12(22)18-10-5-3-4-9(16)6-10)25-15-19-13(23)11(14(24)20-15)17-8(2)21/h3-7,11H,1-2H3,(H,17,21)(H,18,22)(H,19,20,23,24).
What are the key properties of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide has a molecular weight of 382.83 g/mol, XLogP of 0.92, 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)propanamide is sourced from PubChem (CID 2954194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).