methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate

C14H12FN3O2S — CID 6948295

IUPACmethyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate
SMILES[H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OC
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/h2-5,10-11,18H,17H2,1H3/b18-13-/t10-,11+/m1/s1
InChIKeyCVJMVIPBFUDOGL-IEVFTTQPSA-N
MW305.33 g/mol
LogP2.12
Rot. Bonds2

About methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate

methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate (PubChem CID 6948295) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate
PubChem CID6948295
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Namemethyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate
SMILES[H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OC
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/h2-5,10-11,18H,17H2,1H3/b18-13-/t10-,11+/m1/s1
InChIKeyCVJMVIPBFUDOGL-IEVFTTQPSA-N
XLogP2.12
TPSA99.96 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 ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate with MolForge

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Related Compounds

methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
CID 829614
2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 815709
(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068901
(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068825
(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 716395
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
CID 722294
methyl (3S,4R)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126145108
5-acetyl-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 71501099
dimethyl 4-(4-fluorophenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 3618620
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3239236

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate?
The IUPAC name of methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate (CID 6948295) is methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate is [H]/N=C1\SC(N)=C(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate?
The InChIKey is CVJMVIPBFUDOGL-IEVFTTQPSA-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/h2-5,10-11,18H,17H2,1H3/b18-13-/t10-,11+/m1/s1.
What are the key properties of methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate?
methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate is sourced from PubChem (CID 6948295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).