methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate

C15H13N3O2S — CID 103418211

IUPACmethyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2Cc3ccccc3C2)sc(C#N)c1N
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)12-13(17)11(6-16)21-14(12)18-7-9-4-2-3-5-10(9)8-18/h2-5H,7-8,17H2,1H3
InChIKeySXHHMEQHOQGXRN-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.51
Rot. Bonds2

About methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate

methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate (PubChem CID 103418211) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate
PubChem CID103418211
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2Cc3ccccc3C2)sc(C#N)c1N
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)12-13(17)11(6-16)21-14(12)18-7-9-4-2-3-5-10(9)8-18/h2-5H,7-8,17H2,1H3
InChIKeySXHHMEQHOQGXRN-UHFFFAOYSA-N
XLogP2.51
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
CID 103420612
methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418543
methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103509083
3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile
CID 103420028
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate
CID 103420034
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
ethyl 4-amino-5-cyano-2-(2,2-dimethylmorpholin-4-yl)thiophene-3-carboxylate
CID 103509319
4-amino-5-cyano-2-(3-methoxypiperidin-1-yl)thiophene-3-carboxamide
CID 103507608
3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carboxamide
CID 103420038
4-amino-5-cyano-2-(3,4-dimethylpiperidin-1-yl)-N-methylthiophene-3-carboxamide
CID 103507228
methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
CID 103432229

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate (CID 103418211) is methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate is COC(=O)c1c(N2Cc3ccccc3C2)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate?
The InChIKey is SXHHMEQHOQGXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-15(19)12-13(17)11(6-16)21-14(12)18-7-9-4-2-3-5-10(9)8-18/h2-5H,7-8,17H2,1H3.
What are the key properties of methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103418211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).