ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate

C20H18N2O4S — CID 23935682

IUPACethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(NC(C)=O)cccc2c1NC(=O)c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-3-26-20(25)18-16(22-19(24)13-8-5-4-6-9-13)14-10-7-11-15(17(14)27-18)21-12(2)23/h4-11H,3H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyGFZDFMUDULXJRK-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.29
Rot. Bonds5

About ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate

ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate (PubChem CID 23935682) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate
PubChem CID23935682
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Nameethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(NC(C)=O)cccc2c1NC(=O)c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-3-26-20(25)18-16(22-19(24)13-8-5-4-6-9-13)14-10-7-11-15(17(14)27-18)21-12(2)23/h4-11H,3H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyGFZDFMUDULXJRK-UHFFFAOYSA-N
XLogP4.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2170543
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CID 109049277
ethyl 3-amino-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate (CID 23935682) is ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(NC(C)=O)cccc2c1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate?
The InChIKey is GFZDFMUDULXJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-3-26-20(25)18-16(22-19(24)13-8-5-4-6-9-13)14-10-7-11-15(17(14)27-18)21-12(2)23/h4-11H,3H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate?
ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetamido-3-benzamido-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23935682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).