ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate

C21H23N3O8S — CID 4833145

IUPACethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23N3O8S/c1-5-31-21(27)18-13(12(8-22)19(23)33-18)10-32-16(25)9-24-20(26)11-6-14(28-2)17(30-4)15(7-11)29-3/h6-7H,5,9-10,23H2,1-4H3,(H,24,26)
InChIKeyMBCCPAPIRVHTAV-UHFFFAOYSA-N
MW477.50 g/mol
LogP1.88
Rot. Bonds10

About ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 4833145) has the molecular formula C21H23N3O8S and a molecular weight of 477.50 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate
PubChem CID4833145
Molecular FormulaC21H23N3O8S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Nameethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23N3O8S/c1-5-31-21(27)18-13(12(8-22)19(23)33-18)10-32-16(25)9-24-20(26)11-6-14(28-2)17(30-4)15(7-11)29-3/h6-7H,5,9-10,23H2,1-4H3,(H,24,26)
InChIKeyMBCCPAPIRVHTAV-UHFFFAOYSA-N
XLogP1.88
TPSA159.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate (CID 4833145) is ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is MBCCPAPIRVHTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8S/c1-5-31-21(27)18-13(12(8-22)19(23)33-18)10-32-16(25)9-24-20(26)11-6-14(28-2)17(30-4)15(7-11)29-3/h6-7H,5,9-10,23H2,1-4H3,(H,24,26).
What are the key properties of ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 4833145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).