N-(2-oxothiolan-3-yl)-2-phenoxybutanamide

C14H17NO3S — CID 3155139

IUPACN-(2-oxothiolan-3-yl)-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)NC1CCSC1=O
InChIInChI=1S/C14H17NO3S/c1-2-12(18-10-6-4-3-5-7-10)13(16)15-11-8-9-19-14(11)17/h3-7,11-12H,2,8-9H2,1H3,(H,15,16)
InChIKeyJNMUOJMTGYIGQV-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.99
Rot. Bonds5

About N-(2-oxothiolan-3-yl)-2-phenoxybutanamide

N-(2-oxothiolan-3-yl)-2-phenoxybutanamide (PubChem CID 3155139) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-2-phenoxybutanamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-2-phenoxybutanamide
PubChem CID3155139
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameN-(2-oxothiolan-3-yl)-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)NC1CCSC1=O
InChIInChI=1S/C14H17NO3S/c1-2-12(18-10-6-4-3-5-7-10)13(16)15-11-8-9-19-14(11)17/h3-7,11-12H,2,8-9H2,1H3,(H,15,16)
InChIKeyJNMUOJMTGYIGQV-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenethicillin Potassium
CID 23675317
Propicillin Potassium
CID 23682190
N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
N-(Phenoxyacetyl)methionine
CID 3688853
N-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)acetamide
CID 4649705
N-cycloheptyl-2-phenoxybutanamide
CID 2933168
2-(Carboxy((1-hydroxy-2-phenoxyethylidene)amino)methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 96439
N-[2-(tert-butylsulfanyl)ethyl]-2-phenoxyacetamide
CID 2269123
N-(2-methoxyethyl)-2-phenoxypropanamide
CID 2889484
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-2-p-tolyloxy-acetamide
CID 3129054
Phenethicillin (potassium)
CID 23669600

Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-2-phenoxybutanamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-2-phenoxybutanamide (CID 3155139) is N-(2-oxothiolan-3-yl)-2-phenoxybutanamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-2-phenoxybutanamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)NC1CCSC1=O.
What is the InChIKey of N-(2-oxothiolan-3-yl)-2-phenoxybutanamide?
The InChIKey is JNMUOJMTGYIGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-12(18-10-6-4-3-5-7-10)13(16)15-11-8-9-19-14(11)17/h3-7,11-12H,2,8-9H2,1H3,(H,15,16).
What are the key properties of N-(2-oxothiolan-3-yl)-2-phenoxybutanamide?
N-(2-oxothiolan-3-yl)-2-phenoxybutanamide has a molecular weight of 279.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)-2-phenoxybutanamide is sourced from PubChem (CID 3155139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).