ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate

C19H18N2O5S2 — CID 3379825

IUPACethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C(C)=O)c1C
InChIInChI=1S/C19H18N2O5S2/c1-4-25-18(24)15-10(2)16(11(3)22)28-17(15)21-14(23)9-27-19-20-12-7-5-6-8-13(12)26-19/h5-8H,4,9H2,1-3H3,(H,21,23)
InChIKeyLMCZFSKFRKZYOZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.31
Rot. Bonds7

About ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 3379825) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID3379825
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Nameethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C(C)=O)c1C
InChIInChI=1S/C19H18N2O5S2/c1-4-25-18(24)15-10(2)16(11(3)22)28-17(15)21-14(23)9-27-19-20-12-7-5-6-8-13(12)26-19/h5-8H,4,9H2,1-3H3,(H,21,23)
InChIKeyLMCZFSKFRKZYOZ-UHFFFAOYSA-N
XLogP4.31
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 3379825) is ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is LMCZFSKFRKZYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-4-25-18(24)15-10(2)16(11(3)22)28-17(15)21-14(23)9-27-19-20-12-7-5-6-8-13(12)26-19/h5-8H,4,9H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3379825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).