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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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).