ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate

C14H16N2O4S — CID 7777915

IUPACethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1C[C@@H]1C
InChIInChI=1S/C14H16N2O4S/c1-3-19-14(18)11-10(9(5-15)12(16)21-11)6-20-13(17)8-4-7(8)2/h7-8H,3-4,6,16H2,1-2H3/t7-,8+/m0/s1
InChIKeyTXCMDXVWUDQHNR-JGVFFNPUSA-N
MW308.36 g/mol
LogP2.08
Rot. Bonds5

About ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 7777915) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
PubChem CID7777915
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1C[C@@H]1C
InChIInChI=1S/C14H16N2O4S/c1-3-19-14(18)11-10(9(5-15)12(16)21-11)6-20-13(17)8-4-7(8)2/h7-8H,3-4,6,16H2,1-2H3/t7-,8+/m0/s1
InChIKeyTXCMDXVWUDQHNR-JGVFFNPUSA-N
XLogP2.08
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate (CID 7777915) is ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1C[C@@H]1C.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is TXCMDXVWUDQHNR-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-19-14(18)11-10(9(5-15)12(16)21-11)6-20-13(17)8-4-7(8)2/h7-8H,3-4,6,16H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 7777915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).