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

C18H16N2O5S — CID 7596270

IUPACmethyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C18H16N2O5S/c1-8-13(18(22)24-3)15-16(26-8)14(10(7-19)17(20)25-15)9-4-5-11(21)12(6-9)23-2/h4-6,14,21H,20H2,1-3H3/t14-/m0/s1
InChIKeyHGTVGJWXHDLNFG-AWEZNQCLSA-N
MW372.40 g/mol
LogP2.78
Rot. Bonds3

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

methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate (PubChem CID 7596270) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
PubChem CID7596270
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Namemethyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1ccc(O)c(OC)c1
InChIInChI=1S/C18H16N2O5S/c1-8-13(18(22)24-3)15-16(26-8)14(10(7-19)17(20)25-15)9-4-5-11(21)12(6-9)23-2/h4-6,14,21H,20H2,1-3H3/t14-/m0/s1
InChIKeyHGTVGJWXHDLNFG-AWEZNQCLSA-N
XLogP2.78
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 4908149
methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 829231
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 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 909759
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
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
CID 6483349
methyl (4R)-6-amino-5-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1043038

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The IUPAC name of methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate (CID 7596270) is methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The canonical SMILES for methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate is COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1ccc(O)c(OC)c1.
What is the InChIKey of methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
The InChIKey is HGTVGJWXHDLNFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-8-13(18(22)24-3)15-16(26-8)14(10(7-19)17(20)25-15)9-4-5-11(21)12(6-9)23-2/h4-6,14,21H,20H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate?
methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 7596270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).