prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate

C14H17NO4S — CID 24748824

IUPACprop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate
SMILESC=CCOC(=O)N[C@@H](c1cccs1)C(C(C)=O)C(C)=O
InChIInChI=1S/C14H17NO4S/c1-4-7-19-14(18)15-13(11-6-5-8-20-11)12(9(2)16)10(3)17/h4-6,8,12-13H,1,7H2,2-3H3,(H,15,18)/t13-/m0/s1
InChIKeyBIFFGZJRPBJDKG-ZDUSSCGKSA-N
MW295.36 g/mol
LogP2.50
Rot. Bonds7

About prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate

prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate (PubChem CID 24748824) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate
PubChem CID24748824
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameprop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate
SMILESC=CCOC(=O)N[C@@H](c1cccs1)C(C(C)=O)C(C)=O
InChIInChI=1S/C14H17NO4S/c1-4-7-19-14(18)15-13(11-6-5-8-20-11)12(9(2)16)10(3)17/h4-6,8,12-13H,1,7H2,2-3H3,(H,15,18)/t13-/m0/s1
InChIKeyBIFFGZJRPBJDKG-ZDUSSCGKSA-N
XLogP2.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate?
The IUPAC name of prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate (CID 24748824) is prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate is C=CCOC(=O)N[C@@H](c1cccs1)C(C(C)=O)C(C)=O.
What is the InChIKey of prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate?
The InChIKey is BIFFGZJRPBJDKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-4-7-19-14(18)15-13(11-6-5-8-20-11)12(9(2)16)10(3)17/h4-6,8,12-13H,1,7H2,2-3H3,(H,15,18)/t13-/m0/s1.
What are the key properties of prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate?
prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate has a molecular weight of 295.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate is sourced from PubChem (CID 24748824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).