ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate

C17H16N2O3S — CID 728124

IUPACethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(C)c2)c(C#N)c1C
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(21)14-11(3)13(9-18)16(23-14)19-15(20)12-7-5-6-10(2)8-12/h5-8H,4H2,1-3H3,(H,19,20)
InChIKeyJWJFEGORHUDZMC-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.67
Rot. Bonds4

About ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 728124) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID728124
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(C)c2)c(C#N)c1C
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(21)14-11(3)13(9-18)16(23-14)19-15(20)12-7-5-6-10(2)8-12/h5-8H,4H2,1-3H3,(H,19,20)
InChIKeyJWJFEGORHUDZMC-UHFFFAOYSA-N
XLogP3.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate (CID 728124) is ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cccc(C)c2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is JWJFEGORHUDZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-4-22-17(21)14-11(3)13(9-18)16(23-14)19-15(20)12-7-5-6-10(2)8-12/h5-8H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 728124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).