[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C18H19ClN2O4S — CID 2483500

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-10-11(2)26-17(21-12(3)22)16(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyISQAIMMMAQWTJF-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.45
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2483500) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2483500
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-10-11(2)26-17(21-12(3)22)16(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyISQAIMMMAQWTJF-UHFFFAOYSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2483500) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ISQAIMMMAQWTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-10-11(2)26-17(21-12(3)22)16(10)18(24)25-9-15(23)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2483500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).