4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide

C15H18N2O3S — CID 653613

IUPAC4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NC2CCSC2=O)cc1
InChIInChI=1S/C15H18N2O3S/c1-9(2)13(18)16-11-5-3-10(4-6-11)14(19)17-12-7-8-21-15(12)20/h3-6,9,12H,7-8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyWKPMYDWYOCEELG-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.04
Rot. Bonds4

About 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide

4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide (PubChem CID 653613) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide
PubChem CID653613
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NC2CCSC2=O)cc1
InChIInChI=1S/C15H18N2O3S/c1-9(2)13(18)16-11-5-3-10(4-6-11)14(19)17-12-7-8-21-15(12)20/h3-6,9,12H,7-8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyWKPMYDWYOCEELG-UHFFFAOYSA-N
XLogP2.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide?
The IUPAC name of 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide (CID 653613) is 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide?
The canonical SMILES for 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide is CC(C)C(=O)Nc1ccc(C(=O)NC2CCSC2=O)cc1.
What is the InChIKey of 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide?
The InChIKey is WKPMYDWYOCEELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9(2)13(18)16-11-5-3-10(4-6-11)14(19)17-12-7-8-21-15(12)20/h3-6,9,12H,7-8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide?
4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide has a molecular weight of 306.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoylamino)-N-(2-oxothiolan-3-yl)benzamide is sourced from PubChem (CID 653613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).