ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate

C14H11N3O6S2 — CID 2112443

IUPACethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N3O6S2/c1-2-22-14(19)11-8(7(5-15)12(16)25-11)6-23-13(18)9-3-4-10(24-9)17(20)21/h3-4H,2,6,16H2,1H3
InChIKeyHOMPKFMZKJSONM-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.71
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate (PubChem CID 2112443) has the molecular formula C14H11N3O6S2 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
PubChem CID2112443
Molecular FormulaC14H11N3O6S2
Molecular Weight381.39 g/mol
Exact Mass381.01
IUPAC Nameethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N3O6S2/c1-2-22-14(19)11-8(7(5-15)12(16)25-11)6-23-13(18)9-3-4-10(24-9)17(20)21/h3-4H,2,6,16H2,1H3
InChIKeyHOMPKFMZKJSONM-UHFFFAOYSA-N
XLogP2.71
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[(3-methyl-4-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7759683
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7794690
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate
CID 38897642
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825547
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841768
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
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-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate (CID 2112443) is ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate?
The InChIKey is HOMPKFMZKJSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6S2/c1-2-22-14(19)11-8(7(5-15)12(16)25-11)6-23-13(18)9-3-4-10(24-9)17(20)21/h3-4H,2,6,16H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 2112443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).