ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate

C19H23N3O2S — CID 178027340

IUPACethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
SMILESCCOC(=O)CC1(N)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21
InChIInChI=1S/C19H23N3O2S/c1-4-24-16(23)10-19(21)9-5-6-15-17(19)14(11-20)18(25-15)22-12(2)7-8-13(22)3/h7-8H,4-6,9-10,21H2,1-3H3
InChIKeyNYDJZMQXDJPRTB-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate

ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate (PubChem CID 178027340) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
PubChem CID178027340
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Nameethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
SMILESCCOC(=O)CC1(N)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21
InChIInChI=1S/C19H23N3O2S/c1-4-24-16(23)10-19(21)9-5-6-15-17(19)14(11-20)18(25-15)22-12(2)7-8-13(22)3/h7-8H,4-6,9-10,21H2,1-3H3
InChIKeyNYDJZMQXDJPRTB-UHFFFAOYSA-N
XLogP3.47
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate 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

ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate
CID 178027306
ethyl 3-[[3-cyano-2-(2,5-dimethylpyrrol-1-yl)-4-(2-ethoxy-3-oxoprop-2-enyl)-6,7-dihydro-5H-1-benzothiophen-4-yl]-methylamino]propanoate
CID 178027309
ethyl 3-[[3-cyano-2-(2,5-dimethylpyrrol-1-yl)-4-(2-ethoxy-3-oxoprop-2-enyl)-6,7-dihydro-5H-1-benzothiophen-4-yl]amino]propanoate
CID 178027331
ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
CID 178027388
Ethyl 2-(3-cyano-2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100298024
Ethyl 2-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 125751148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate?
The IUPAC name of ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate (CID 178027340) is ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate is CCOC(=O)CC1(N)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21.
What is the InChIKey of ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate?
The InChIKey is NYDJZMQXDJPRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-24-16(23)10-19(21)9-5-6-15-17(19)14(11-20)18(25-15)22-12(2)7-8-13(22)3/h7-8H,4-6,9-10,21H2,1-3H3.
What are the key properties of ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate?
ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate has a molecular weight of 357.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate is sourced from PubChem (CID 178027340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).