benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate

C19H16N2O3S — CID 3606085

IUPACbenzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccoc2)C(C#N)=C(N)S1
InChIInChI=1S/C19H16N2O3S/c1-12-16(19(22)24-10-13-5-3-2-4-6-13)17(14-7-8-23-11-14)15(9-20)18(21)25-12/h2-8,11,17H,10,21H2,1H3
InChIKeyPIRILUYIFGBTCL-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.82
Rot. Bonds4

About benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate

benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate (PubChem CID 3606085) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate
PubChem CID3606085
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namebenzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccoc2)C(C#N)=C(N)S1
InChIInChI=1S/C19H16N2O3S/c1-12-16(19(22)24-10-13-5-3-2-4-6-13)17(14-7-8-23-11-14)15(9-20)18(21)25-12/h2-8,11,17H,10,21H2,1H3
InChIKeyPIRILUYIFGBTCL-UHFFFAOYSA-N
XLogP3.82
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 662548
benzyl 2-amino-5-cyano-4-(3-furyl)-6-methyl-4H-thiopyran-3-carboxylate
CID 3239947
6-Amino-5-cyano-4-furan-3-yl-2-methyl-4H-pyran-3-carboxylic acid benzyl ester
CID 644533
Benzyl 5-cyano-6-[(2-ethoxy-2-oxoethyl)thio]-4-(2-furyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate
CID 2941034
2-amino-4-(furan-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2838785
Cambridge id 5691363
CID 3832327
ethyl 2-amino-5-cyano-4-(2-furyl)-6-phenyl-4H-thiin-3-carboxylate
CID 4996193
Ethyl 2-methyl-6-(2-tolylmethylsulfanyl)-4-(2-furyl)-5-cyano-1,4-dihydropyridine-3-carboxylate
CID 129739895
Benzyl 3-cyano-4-(furan-3-yl)-2-imino-6-methyl-3,4-dihydropyran-5-carboxylate
CID 145923373
Ethyl 6-((2-(benzyloxy)-2-oxoethyl)thio)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4872550
ethyl 6-amino-5-cyano-4-[2-(ethylsulfanyl)-5-methylfuran-3-yl]-2-methyl-4H-pyran-3-carboxylate
CID 5011024
3-O-(2-cyanoethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 69590044

Frequently Asked Questions

What is the IUPAC name of benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate?
The IUPAC name of benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate (CID 3606085) is benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate.
What is the SMILES notation for benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate?
The canonical SMILES for benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccoc2)C(C#N)=C(N)S1.
What is the InChIKey of benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate?
The InChIKey is PIRILUYIFGBTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-16(19(22)24-10-13-5-3-2-4-6-13)17(14-7-8-23-11-14)15(9-20)18(21)25-12/h2-8,11,17H,10,21H2,1H3.
What are the key properties of benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate?
benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-thiopyran-3-carboxylate is sourced from PubChem (CID 3606085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).