ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate

C16H18N2O4S — CID 40602624

IUPACethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C16H18N2O4S/c1-2-21-16(20)13-12(11(8-17)14(18)23-13)9-22-15(19)10-6-4-3-5-7-10/h3-4,10H,2,5-7,9,18H2,1H3/t10-/m0/s1
InChIKeyLFCVBOWUJNAIQN-JTQLQIEISA-N
MW334.40 g/mol
LogP2.78
Rot. Bonds5

About ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 40602624) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
PubChem CID40602624
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Nameethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C16H18N2O4S/c1-2-21-16(20)13-12(11(8-17)14(18)23-13)9-22-15(19)10-6-4-3-5-7-10/h3-4,10H,2,5-7,9,18H2,1H3/t10-/m0/s1
InChIKeyLFCVBOWUJNAIQN-JTQLQIEISA-N
XLogP2.78
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate (CID 40602624) is ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1CC=CCC1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is LFCVBOWUJNAIQN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-21-16(20)13-12(11(8-17)14(18)23-13)9-22-15(19)10-6-4-3-5-7-10/h3-4,10H,2,5-7,9,18H2,1H3/t10-/m0/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.78, 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)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 40602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).