N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide

C13H15NO3S — CID 3242621

IUPACN-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CSC(=O)C2)cc1
InChIInChI=1S/C13H15NO3S/c1-17-11-4-2-9(3-5-11)7-14-13(16)10-6-12(15)18-8-10/h2-5,10H,6-8H2,1H3,(H,14,16)
InChIKeyHCUPCEJAKRBBCP-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.59
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide

N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide (PubChem CID 3242621) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide
PubChem CID3242621
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CSC(=O)C2)cc1
InChIInChI=1S/C13H15NO3S/c1-17-11-4-2-9(3-5-11)7-14-13(16)10-6-12(15)18-8-10/h2-5,10H,6-8H2,1H3,(H,14,16)
InChIKeyHCUPCEJAKRBBCP-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
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 N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide (CID 3242621) is N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide is COc1ccc(CNC(=O)C2CSC(=O)C2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide?
The InChIKey is HCUPCEJAKRBBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-17-11-4-2-9(3-5-11)7-14-13(16)10-6-12(15)18-8-10/h2-5,10H,6-8H2,1H3,(H,14,16).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide has a molecular weight of 265.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 3242621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).