ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate

C19H15N3O5S — CID 3718744

IUPACethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C19H15N3O5S/c1-2-26-19(23)16-15(14-8-12(10-28-14)22(24)25)13(9-20)18(21)27-17(16)11-6-4-3-5-7-11/h3-8,10,15H,2,21H2,1H3
InChIKeyXWAAATCBIPWVBA-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.44
Rot. Bonds5

About ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 3718744) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate
PubChem CID3718744
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Nameethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C19H15N3O5S/c1-2-26-19(23)16-15(14-8-12(10-28-14)22(24)25)13(9-20)18(21)27-17(16)11-6-4-3-5-7-11/h3-8,10,15H,2,21H2,1H3
InChIKeyXWAAATCBIPWVBA-UHFFFAOYSA-N
XLogP3.44
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 1035614
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 3154897
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 27543583
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl (4S)-6-amino-5-cyano-4-(2-fluoro-5-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1003194

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate (CID 3718744) is ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])cs1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is XWAAATCBIPWVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-2-26-19(23)16-15(14-8-12(10-28-14)22(24)25)13(9-20)18(21)27-17(16)11-6-4-3-5-7-11/h3-8,10,15H,2,21H2,1H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3718744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).