ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate

C18H18N2O4S — CID 1220545

IUPACethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(OCC)cc2)c(C#N)c1C
InChIInChI=1S/C18H18N2O4S/c1-4-23-13-8-6-12(7-9-13)16(21)20-17-14(10-19)11(3)15(25-17)18(22)24-5-2/h6-9H,4-5H2,1-3H3,(H,20,21)
InChIKeyBAQBJOXXVNYGBH-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.76
Rot. Bonds6

About ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 1220545) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID1220545
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(OCC)cc2)c(C#N)c1C
InChIInChI=1S/C18H18N2O4S/c1-4-23-13-8-6-12(7-9-13)16(21)20-17-14(10-19)11(3)15(25-17)18(22)24-5-2/h6-9H,4-5H2,1-3H3,(H,20,21)
InChIKeyBAQBJOXXVNYGBH-UHFFFAOYSA-N
XLogP3.76
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 1220545) is ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(OCC)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is BAQBJOXXVNYGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-4-23-13-8-6-12(7-9-13)16(21)20-17-14(10-19)11(3)15(25-17)18(22)24-5-2/h6-9H,4-5H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 1220545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).