methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate

C15H12N2O3S — CID 2808361

IUPACmethyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H12N2O3S/c1-9-8-21-13(15(19)20-2)12(9)17-14(18)11-5-3-4-10(6-11)7-16/h3-6,8H,1-2H3,(H,17,18)
InChIKeyNAEOJOLGHFCHBQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.97
Rot. Bonds3

About methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 2808361) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID2808361
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Namemethyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H12N2O3S/c1-9-8-21-13(15(19)20-2)12(9)17-14(18)11-5-3-4-10(6-11)7-16/h3-6,8H,1-2H3,(H,17,18)
InChIKeyNAEOJOLGHFCHBQ-UHFFFAOYSA-N
XLogP2.97
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-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 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate (CID 2808361) is methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is NAEOJOLGHFCHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-9-8-21-13(15(19)20-2)12(9)17-14(18)11-5-3-4-10(6-11)7-16/h3-6,8H,1-2H3,(H,17,18).
What are the key properties of methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyanobenzoyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 2808361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).