ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate

C17H16N4O2S3 — CID 2092612

IUPACethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ncnc2sc(CC)cc12
InChIInChI=1S/C17H16N4O2S3/c1-3-9-5-10-15(20-8-21-16(10)25-9)24-7-12-11(6-18)14(19)26-13(12)17(22)23-4-2/h5,8H,3-4,7,19H2,1-2H3
InChIKeyLVOOJNBOLWVTSP-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.24
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 2092612) has the molecular formula C17H16N4O2S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID2092612
Molecular FormulaC17H16N4O2S3
Molecular Weight404.54 g/mol
Exact Mass404.04
IUPAC Nameethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ncnc2sc(CC)cc12
InChIInChI=1S/C17H16N4O2S3/c1-3-9-5-10-15(20-8-21-16(10)25-9)24-7-12-11(6-18)14(19)26-13(12)17(22)23-4-2/h5,8H,3-4,7,19H2,1-2H3
InChIKeyLVOOJNBOLWVTSP-UHFFFAOYSA-N
XLogP4.24
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate (CID 2092612) is ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1ncnc2sc(CC)cc12.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is LVOOJNBOLWVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S3/c1-3-9-5-10-15(20-8-21-16(10)25-9)24-7-12-11(6-18)14(19)26-13(12)17(22)23-4-2/h5,8H,3-4,7,19H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 2092612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).