methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate

C17H12Cl2N2O3S — CID 4920300

IUPACmethyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1cccc(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N2O3S/c1-7-11(17(22)23-2)14-15(25-7)12(9(6-20)16(21)24-14)8-4-3-5-10(18)13(8)19/h3-5,12H,21H2,1-2H3
InChIKeyRBNHTQIYCQLBAP-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.37
Rot. Bonds2

About methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate

methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate (PubChem CID 4920300) has the molecular formula C17H12Cl2N2O3S and a molecular weight of 395.27 g/mol. Its IUPAC name is methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
PubChem CID4920300
Molecular FormulaC17H12Cl2N2O3S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Namemethyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1cccc(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N2O3S/c1-7-11(17(22)23-2)14-15(25-7)12(9(6-20)16(21)24-14)8-4-3-5-10(18)13(8)19/h3-5,12H,21H2,1-2H3
InChIKeyRBNHTQIYCQLBAP-UHFFFAOYSA-N
XLogP4.37
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

Analyze methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate with MolForge

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Related Compounds

methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 4908149
methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7343965
methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 4203159
methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7596270
(4S)-6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-methyl-N-phenyl-4H-pyran-3-carboxamide
CID 8610939
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
6-amino-4-(2,3-dichlorophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 22330915

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The IUPAC name of methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate (CID 4920300) is methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The canonical SMILES for methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate is COC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The InChIKey is RBNHTQIYCQLBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3S/c1-7-11(17(22)23-2)14-15(25-7)12(9(6-20)16(21)24-14)8-4-3-5-10(18)13(8)19/h3-5,12H,21H2,1-2H3.
What are the key properties of methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate has a molecular weight of 395.27 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 4920300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).