ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate

C19H16N2O2S2 — CID 7402900

IUPACethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ccc2ccccc2c1
InChIInChI=1S/C19H16N2O2S2/c1-2-23-19(22)17-16(15(10-20)18(21)25-17)11-24-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,2,11,21H2,1H3
InChIKeyZTMCASHDMTWGPB-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.82
Rot. Bonds5

About ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate (PubChem CID 7402900) has the molecular formula C19H16N2O2S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
PubChem CID7402900
Molecular FormulaC19H16N2O2S2
Molecular Weight368.48 g/mol
Exact Mass368.07
IUPAC Nameethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ccc2ccccc2c1
InChIInChI=1S/C19H16N2O2S2/c1-2-23-19(22)17-16(15(10-20)18(21)25-17)11-24-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,2,11,21H2,1H3
InChIKeyZTMCASHDMTWGPB-UHFFFAOYSA-N
XLogP4.82
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate (CID 7402900) is ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1ccc2ccccc2c1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate?
The InChIKey is ZTMCASHDMTWGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S2/c1-2-23-19(22)17-16(15(10-20)18(21)25-17)11-24-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,2,11,21H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate is sourced from PubChem (CID 7402900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).