methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate

C21H16N2O5S — CID 170772964

IUPACmethyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(OC)ccc2C#N)cc1NC(=O)Oc1ccccc1
InChIInChI=1S/C21H16N2O5S/c1-26-15-9-8-13(12-22)16(10-15)18-11-17(19(29-18)20(24)27-2)23-21(25)28-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,23,25)
InChIKeyUIQJRTQWGGUWCV-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.69
Rot. Bonds5

About methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate

methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate (PubChem CID 170772964) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate
PubChem CID170772964
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Namemethyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc(OC)ccc2C#N)cc1NC(=O)Oc1ccccc1
InChIInChI=1S/C21H16N2O5S/c1-26-15-9-8-13(12-22)16(10-15)18-11-17(19(29-18)20(24)27-2)23-21(25)28-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,23,25)
InChIKeyUIQJRTQWGGUWCV-UHFFFAOYSA-N
XLogP4.69
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate (CID 170772964) is methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate is COC(=O)c1sc(-c2cc(OC)ccc2C#N)cc1NC(=O)Oc1ccccc1.
What is the InChIKey of methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate?
The InChIKey is UIQJRTQWGGUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-26-15-9-8-13(12-22)16(10-15)18-11-17(19(29-18)20(24)27-2)23-21(25)28-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,23,25).
What are the key properties of methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate?
methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 170772964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).