2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide

C13H11N5O3S2 — CID 135433305

IUPAC2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H11N5O3S2/c1-15-12(21)16-9(19)6-23-13-17-10(8-3-2-4-22-8)7(5-14)11(20)18-13/h2-4H,6H2,1H3,(H,17,18,20)(H2,15,16,19,21)
InChIKeyMWXYCXHXADPYIF-UHFFFAOYSA-N
MW349.40 g/mol
LogP0.92
Rot. Bonds4

About 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide

2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide (PubChem CID 135433305) has the molecular formula C13H11N5O3S2 and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
PubChem CID135433305
Molecular FormulaC13H11N5O3S2
Molecular Weight349.40 g/mol
Exact Mass349.03
IUPAC Name2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H11N5O3S2/c1-15-12(21)16-9(19)6-23-13-17-10(8-3-2-4-22-8)7(5-14)11(20)18-13/h2-4H,6H2,1H3,(H,17,18,20)(H2,15,16,19,21)
InChIKeyMWXYCXHXADPYIF-UHFFFAOYSA-N
XLogP0.92
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide (CID 135433305) is 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide?
The InChIKey is MWXYCXHXADPYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S2/c1-15-12(21)16-9(19)6-23-13-17-10(8-3-2-4-22-8)7(5-14)11(20)18-13/h2-4H,6H2,1H3,(H,17,18,20)(H2,15,16,19,21).
What are the key properties of 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide?
2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide has a molecular weight of 349.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 135433305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).