ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate

C26H21N3O5S — CID 27276789

IUPACethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc3ccccc3n2)OC(N)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O5S/c1-2-31-26(30)24-21(13-35-22-10-8-15-5-3-4-6-18(15)29-22)34-25(28)17(12-27)23(24)16-7-9-19-20(11-16)33-14-32-19/h3-11,23H,2,13-14,28H2,1H3/t23-/m0/s1
InChIKeyLNUXSRZQRAQDFM-QHCPKHFHSA-N
MW487.54 g/mol
LogP4.38
Rot. Bonds6

About ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate (PubChem CID 27276789) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate
PubChem CID27276789
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Nameethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2ccc3ccccc3n2)OC(N)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O5S/c1-2-31-26(30)24-21(13-35-22-10-8-15-5-3-4-6-18(15)29-22)34-25(28)17(12-27)23(24)16-7-9-19-20(11-16)33-14-32-19/h3-11,23H,2,13-14,28H2,1H3/t23-/m0/s1
InChIKeyLNUXSRZQRAQDFM-QHCPKHFHSA-N
XLogP4.38
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406
ethyl (4S)-6-amino-2-[[5-[[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-3-ethoxycarbonyl-4H-pyran-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-cyano-4-(3,4-dimethoxyphenyl)-4H-pyran-3-carboxylate
CID 99653540
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
ethyl (4R)-6-amino-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 1238355
ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 90484610
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate (CID 27276789) is ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2ccc3ccccc3n2)OC(N)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate?
The InChIKey is LNUXSRZQRAQDFM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-2-31-26(30)24-21(13-35-22-10-8-15-5-3-4-6-18(15)29-22)34-25(28)17(12-27)23(24)16-7-9-19-20(11-16)33-14-32-19/h3-11,23H,2,13-14,28H2,1H3/t23-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate has a molecular weight of 487.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-(quinolin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 27276789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).