[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate

C20H20N2O3S2 — CID 7837810

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(C)s3)cs2)cc1
InChIInChI=1S/C20H20N2O3S2/c1-4-15-6-8-17(9-7-15)22(14(3)23)20-21-16(12-26-20)11-25-19(24)18-10-5-13(2)27-18/h5-10,12H,4,11H2,1-3H3
InChIKeyWHXAUUIAULKMAH-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.12
Rot. Bonds6

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate (PubChem CID 7837810) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
PubChem CID7837810
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(C)s3)cs2)cc1
InChIInChI=1S/C20H20N2O3S2/c1-4-15-6-8-17(9-7-15)22(14(3)23)20-21-16(12-26-20)11-25-19(24)18-10-5-13(2)27-18/h5-10,12H,4,11H2,1-3H3
InChIKeyWHXAUUIAULKMAH-UHFFFAOYSA-N
XLogP5.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate (CID 7837810) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(C)s3)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate?
The InChIKey is WHXAUUIAULKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-4-15-6-8-17(9-7-15)22(14(3)23)20-21-16(12-26-20)11-25-19(24)18-10-5-13(2)27-18/h5-10,12H,4,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).