methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate

C17H16N2O5S — CID 3150557

IUPACmethyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C#N)c1C
InChIInChI=1S/C17H16N2O5S/c1-9-13(8-18)16(25-14(9)17(21)24-4)19-15(20)10-5-11(22-2)7-12(6-10)23-3/h5-7H,1-4H3,(H,19,20)
InChIKeyVMNAORHHOMDXMY-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.98
Rot. Bonds5

About methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate

methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 3150557) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID3150557
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namemethyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C#N)c1C
InChIInChI=1S/C17H16N2O5S/c1-9-13(8-18)16(25-14(9)17(21)24-4)19-15(20)10-5-11(22-2)7-12(6-10)23-3/h5-7H,1-4H3,(H,19,20)
InChIKeyVMNAORHHOMDXMY-UHFFFAOYSA-N
XLogP2.98
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 3150557) is methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is VMNAORHHOMDXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-9-13(8-18)16(25-14(9)17(21)24-4)19-15(20)10-5-11(22-2)7-12(6-10)23-3/h5-7H,1-4H3,(H,19,20).
What are the key properties of methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[(3,5-dimethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3150557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).