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

C20H20N2O6S2 — CID 4060083

IUPACdiethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H20N2O6S2/c1-4-26-18(24)15-11(3)16(19(25)27-5-2)30-17(15)22-14(23)10-29-20-21-12-8-6-7-9-13(12)28-20/h6-9H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyDUMKCVUYBKUAKM-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.28
Rot. Bonds8

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

diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4060083) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4060083
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Namediethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H20N2O6S2/c1-4-26-18(24)15-11(3)16(19(25)27-5-2)30-17(15)22-14(23)10-29-20-21-12-8-6-7-9-13(12)28-20/h6-9H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyDUMKCVUYBKUAKM-UHFFFAOYSA-N
XLogP4.28
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4060083) is diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DUMKCVUYBKUAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-4-26-18(24)15-11(3)16(19(25)27-5-2)30-17(15)22-14(23)10-29-20-21-12-8-6-7-9-13(12)28-20/h6-9H,4-5,10H2,1-3H3,(H,22,23).
What are the key properties of diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4060083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).