methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate

C14H12FN3O2S — CID 829614

IUPACmethyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
SMILESCOC(=O)C1=C(N)SC(N)=C(C#N)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H12FN3O2S/c1-20-14(19)11-10(7-2-4-8(15)5-3-7)9(6-16)12(17)21-13(11)18/h2-5,10H,17-18H2,1H3/t10-/m1/s1
InChIKeySQZQTUUUASAKAW-SNVBAGLBSA-N
MW305.33 g/mol
LogP1.69
Rot. Bonds2

About methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate

methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate (PubChem CID 829614) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
PubChem CID829614
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Namemethyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
SMILESCOC(=O)C1=C(N)SC(N)=C(C#N)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H12FN3O2S/c1-20-14(19)11-10(7-2-4-8(15)5-3-7)9(6-16)12(17)21-13(11)18/h2-5,10H,17-18H2,1H3/t10-/m1/s1
InChIKeySQZQTUUUASAKAW-SNVBAGLBSA-N
XLogP1.69
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 815709
methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate
CID 6948295
dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate
CID 10340859
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
methyl 6-amino-7-cyano-9-[(3,4-dimethylphenyl)carbamoyl]-8-(4-fluorophenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2-carboxylate
CID 4108544
2,6-diamino-4-[4-(dimethylamino)phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 3625484
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11668674
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323527
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate?
The IUPAC name of methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate (CID 829614) is methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate?
The canonical SMILES for methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate is COC(=O)C1=C(N)SC(N)=C(C#N)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate?
The InChIKey is SQZQTUUUASAKAW-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-20-14(19)11-10(7-2-4-8(15)5-3-7)9(6-16)12(17)21-13(11)18/h2-5,10H,17-18H2,1H3/t10-/m1/s1.
What are the key properties of methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate?
methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate is sourced from PubChem (CID 829614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).