[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H19NO4S — CID 4544969

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc(CNC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C18H19NO4S/c1-13-4-6-14(7-5-13)11-19-17(21)12-23-18(22)9-8-15(20)16-3-2-10-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,19,21)
InChIKeyNERMIAGZRMMWTD-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.88
Rot. Bonds8

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4544969) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4544969
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc(CNC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C18H19NO4S/c1-13-4-6-14(7-5-13)11-19-17(21)12-23-18(22)9-8-15(20)16-3-2-10-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,19,21)
InChIKeyNERMIAGZRMMWTD-UHFFFAOYSA-N
XLogP2.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 4544969) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1ccc(CNC(=O)COC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is NERMIAGZRMMWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-4-6-14(7-5-13)11-19-17(21)12-23-18(22)9-8-15(20)16-3-2-10-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,19,21).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 345.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4544969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).