methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate

C16H14Cl2N2O3 — CID 4203159

IUPACmethyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(Cl)c2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C16H14Cl2N2O3/c1-3-11-13(16(21)22-2)12(9(7-19)15(20)23-11)8-5-4-6-10(17)14(8)18/h4-6,12H,3,20H2,1-2H3
InChIKeyZSMPKTJMQPWKCG-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.64
Rot. Bonds3

About methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 4203159) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
PubChem CID4203159
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Namemethyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(Cl)c2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C16H14Cl2N2O3/c1-3-11-13(16(21)22-2)12(9(7-19)15(20)23-11)8-5-4-6-10(17)14(8)18/h4-6,12H,3,20H2,1-2H3
InChIKeyZSMPKTJMQPWKCG-UHFFFAOYSA-N
XLogP3.64
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 4920300
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
(4S)-6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-methyl-N-phenyl-4H-pyran-3-carboxamide
CID 8610939
methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1239534
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate (CID 4203159) is methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(Cl)c2Cl)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is ZSMPKTJMQPWKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-3-11-13(16(21)22-2)12(9(7-19)15(20)23-11)8-5-4-6-10(17)14(8)18/h4-6,12H,3,20H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 4203159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).