ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate

C16H14N4O3S3 — CID 46661407

IUPACethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C16H14N4O3S3/c1-3-23-15(22)11-9(8(6-17)13(18)26-11)7-25-16-19-10-4-5-24-12(10)14(21)20(16)2/h4-5H,3,7,18H2,1-2H3
InChIKeyZKZVTBSWWYQEEG-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.98
Rot. Bonds5

About ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 46661407) has the molecular formula C16H14N4O3S3 and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID46661407
Molecular FormulaC16H14N4O3S3
Molecular Weight406.51 g/mol
Exact Mass406.02
IUPAC Nameethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccsc2c(=O)n1C
InChIInChI=1S/C16H14N4O3S3/c1-3-23-15(22)11-9(8(6-17)13(18)26-11)7-25-16-19-10-4-5-24-12(10)14(21)20(16)2/h4-5H,3,7,18H2,1-2H3
InChIKeyZKZVTBSWWYQEEG-UHFFFAOYSA-N
XLogP2.98
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]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 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
ethyl 5-amino-4-cyano-3-[(1-propan-2-ylbenzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 22108979
ethyl 5-amino-4-cyano-3-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 40507025
ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 8988184
ethyl 5-amino-4-cyano-3-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 7646894
ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16532160
2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 33337718
ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7432165
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16603028
ethyl 4-(4-chlorophenyl)-6-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676093
ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16538815

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate (CID 46661407) is ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccsc2c(=O)n1C.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is ZKZVTBSWWYQEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S3/c1-3-23-15(22)11-9(8(6-17)13(18)26-11)7-25-16-19-10-4-5-24-12(10)14(21)20(16)2/h4-5H,3,7,18H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 46661407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).