methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate

C18H16N2O4S — CID 4908149

IUPACmethyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1ccc(OC)cc1
InChIInChI=1S/C18H16N2O4S/c1-9-13(18(21)23-3)15-16(25-9)14(12(8-19)17(20)24-15)10-4-6-11(22-2)7-5-10/h4-7,14H,20H2,1-3H3
InChIKeyZFLDZYUZDFPGSS-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.07
Rot. Bonds3

About methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate

methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate (PubChem CID 4908149) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
PubChem CID4908149
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1ccc(OC)cc1
InChIInChI=1S/C18H16N2O4S/c1-9-13(18(21)23-3)15-16(25-9)14(12(8-19)17(20)24-15)10-4-6-11(22-2)7-5-10/h4-7,14H,20H2,1-3H3
InChIKeyZFLDZYUZDFPGSS-UHFFFAOYSA-N
XLogP3.07
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7596270
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 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
methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate
CID 5211564
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The IUPAC name of methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate (CID 4908149) is methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The canonical SMILES for methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate is COC(=O)c1c(C)sc2c1OC(N)=C(C#N)C2c1ccc(OC)cc1.
What is the InChIKey of methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The InChIKey is ZFLDZYUZDFPGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-9-13(18(21)23-3)15-16(25-9)14(12(8-19)17(20)24-15)10-4-6-11(22-2)7-5-10/h4-7,14H,20H2,1-3H3.
What are the key properties of methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 4908149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).