ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate

C18H15N3O6S — CID 7794690

IUPACethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O6S/c1-2-26-18(23)16-13(12(9-19)17(20)28-16)10-27-15(22)8-7-11-5-3-4-6-14(11)21(24)25/h3-8H,2,10,20H2,1H3/b8-7+
InChIKeyAVXMUYXKWGDVEU-BQYQJAHWSA-N
MW401.40 g/mol
LogP3.04
Rot. Bonds7

About ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 7794690) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
PubChem CID7794690
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Nameethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O6S/c1-2-26-18(23)16-13(12(9-19)17(20)28-16)10-27-15(22)8-7-11-5-3-4-6-14(11)21(24)25/h3-8H,2,10,20H2,1H3/b8-7+
InChIKeyAVXMUYXKWGDVEU-BQYQJAHWSA-N
XLogP3.04
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7861253
ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
CID 2112443
ethyl 5-amino-4-cyano-3-[(3-methyl-4-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7759683
ethyl 5-amino-4-cyano-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]thiophene-2-carboxylate
CID 7779122
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7953208
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 16604542
ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate
CID 4832323
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
CID 7229364

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate (CID 7794690) is ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is AVXMUYXKWGDVEU-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-2-26-18(23)16-13(12(9-19)17(20)28-16)10-27-15(22)8-7-11-5-3-4-6-14(11)21(24)25/h3-8H,2,10,20H2,1H3/b8-7+.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 401.40 g/mol, XLogP of 3.04, 7 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-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 7794690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).