ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate

C13H19N3O3S — CID 103508205

IUPACethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(CC)COC)c(C#N)c1N
InChIInChI=1S/C13H19N3O3S/c1-4-8(7-18-3)16-12-9(6-14)10(15)11(20-12)13(17)19-5-2/h8,16H,4-5,7,15H2,1-3H3
InChIKeyDWZGYUDAJUWJMN-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.22
Rot. Bonds7

About ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate

ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate (PubChem CID 103508205) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate
PubChem CID103508205
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nameethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(CC)COC)c(C#N)c1N
InChIInChI=1S/C13H19N3O3S/c1-4-8(7-18-3)16-12-9(6-14)10(15)11(20-12)13(17)19-5-2/h8,16H,4-5,7,15H2,1-3H3
InChIKeyDWZGYUDAJUWJMN-UHFFFAOYSA-N
XLogP2.22
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)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

Related Compounds

ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 3-amino-4-methoxy-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424037
ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate
CID 103507365
3-amino-4-cyano-5-(1-methoxypropan-2-ylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103425102
4-amino-5-cyano-2-(1-methoxybutan-2-ylamino)-N-methylthiophene-3-carboxamide
CID 103508217
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
3-amino-N-ethyl-5-(1-methoxybutan-2-ylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103508186
3-amino-5-(1-methoxybutan-2-ylamino)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103508194
ethyl 3-amino-4-methoxy-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425032
5-acetyl-4-amino-2-(1-methoxybutan-2-ylamino)-N-methylthiophene-3-carboxamide
CID 103508226
3-amino-4-cyano-5-(octan-4-ylamino)thiophene-2-carboxamide
CID 106029310
3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508232

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate (CID 103508205) is ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(CC)COC)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate?
The InChIKey is DWZGYUDAJUWJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-8(7-18-3)16-12-9(6-14)10(15)11(20-12)13(17)19-5-2/h8,16H,4-5,7,15H2,1-3H3.
What are the key properties of ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103508205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).