ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate

C16H15N3O6S — CID 38897642

IUPACethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C16H15N3O6S/c1-3-24-16(20)14-11(10(7-17)15(18)26-14)8-25-13-6-9(19(21)22)4-5-12(13)23-2/h4-6H,3,8,18H2,1-2H3
InChIKeyYRNNVNTYTNPUCP-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.87
Rot. Bonds7

About ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate (PubChem CID 38897642) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate
PubChem CID38897642
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Nameethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C16H15N3O6S/c1-3-24-16(20)14-11(10(7-17)15(18)26-14)8-25-13-6-9(19(21)22)4-5-12(13)23-2/h4-6H,3,8,18H2,1-2H3
InChIKeyYRNNVNTYTNPUCP-UHFFFAOYSA-N
XLogP2.87
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
CID 2112443
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
dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate
CID 7865847
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7794690
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7861253
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16797339
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]thiophene-2-carboxylate
CID 7779122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate (CID 38897642) is ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate?
The InChIKey is YRNNVNTYTNPUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c1-3-24-16(20)14-11(10(7-17)15(18)26-14)8-25-13-6-9(19(21)22)4-5-12(13)23-2/h4-6H,3,8,18H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 2.87, 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-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 38897642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).