ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate

C32H28N4O5S — CID 98157819

IUPACethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(-c3ccccc3)c3ccccc3n2)OC(N)=C(C#N)[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C32H28N4O5S/c1-4-40-31(37)27-25(41-30(34)22(17-33)26(27)21-14-10-16-24(38-2)29(21)39-3)18-42-32-35-23-15-9-8-13-20(23)28(36-32)19-11-6-5-7-12-19/h5-16,26H,4,18,34H2,1-3H3/t26-/m1/s1
InChIKeyYYAWWFATLWDPSF-AREMUKBSSA-N
MW580.67 g/mol
LogP5.73
Rot. Bonds9

About ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate (PubChem CID 98157819) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
PubChem CID98157819
Molecular FormulaC32H28N4O5S
Molecular Weight580.67 g/mol
Exact Mass580.18
IUPAC Nameethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(-c3ccccc3)c3ccccc3n2)OC(N)=C(C#N)[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C32H28N4O5S/c1-4-40-31(37)27-25(41-30(34)22(17-33)26(27)21-14-10-16-24(38-2)29(21)39-3)18-42-32-35-23-15-9-8-13-20(23)28(36-32)19-11-6-5-7-12-19/h5-16,26H,4,18,34H2,1-3H3/t26-/m1/s1
InChIKeyYYAWWFATLWDPSF-AREMUKBSSA-N
XLogP5.73
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4738230
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl 6-amino-5-cyano-4-[2-(2,2-difluoroethoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392230
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
CID 1099083
ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392011
ethyl 6-amino-5-cyano-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391658
ethyl (4R)-6-amino-4-(2-chlorophenyl)-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 1243848
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869112
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-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate (CID 98157819) is ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc(-c3ccccc3)c3ccccc3n2)OC(N)=C(C#N)[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?
The InChIKey is YYAWWFATLWDPSF-AREMUKBSSA-N. The full InChI is InChI=1S/C32H28N4O5S/c1-4-40-31(37)27-25(41-30(34)22(17-33)26(27)21-14-10-16-24(38-2)29(21)39-3)18-42-32-35-23-15-9-8-13-20(23)28(36-32)19-11-6-5-7-12-19/h5-16,26H,4,18,34H2,1-3H3/t26-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate has a molecular weight of 580.67 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-[(4-phenylquinazolin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 98157819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).