methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate

C14H11N5O2S — CID 168548111

IUPACmethyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(C)ccc2nsnc12
InChIInChI=1S/C14H11N5O2S/c1-7-3-4-9-11(18-22-17-9)12(7)19-6-8(5-15)10(16)13(19)14(20)21-2/h3-4,6H,16H2,1-2H3
InChIKeyKEQHZZVANXNOQH-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.03
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate (PubChem CID 168548111) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate
PubChem CID168548111
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Namemethyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(C)ccc2nsnc12
InChIInChI=1S/C14H11N5O2S/c1-7-3-4-9-11(18-22-17-9)12(7)19-6-8(5-15)10(16)13(19)14(20)21-2/h3-4,6H,16H2,1-2H3
InChIKeyKEQHZZVANXNOQH-UHFFFAOYSA-N
XLogP2.03
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-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

Related Compounds

methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168547090
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
CID 168545717
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate
CID 168546543
methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate
CID 168549780
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate (CID 168548111) is methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(C)ccc2nsnc12.
What is the InChIKey of methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate?
The InChIKey is KEQHZZVANXNOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c1-7-3-4-9-11(18-22-17-9)12(7)19-6-8(5-15)10(16)13(19)14(20)21-2/h3-4,6H,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).