ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate

C27H21N6O3S2+ — CID 7034350

IUPACethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2[nH+]c(N)c(C#N)c(-c3cccs3)c2C#N)OC(N)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C27H20N6O3S2/c1-2-35-27(34)23-19(36-25(32)17(12-29)21(23)15-7-4-3-5-8-15)14-38-26-18(13-30)22(20-9-6-10-37-20)16(11-28)24(31)33-26/h3-10,21H,2,14,32H2,1H3,(H2,31,33)/p+1/t21-/m0/s1
InChIKeyIRDJIAHINOZBGZ-NRFANRHFSA-O
MW541.64 g/mol
LogP3.97
Rot. Bonds7

About ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 7034350) has the molecular formula C27H21N6O3S2+ and a molecular weight of 541.64 g/mol. Its IUPAC name is ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate
PubChem CID7034350
Molecular FormulaC27H21N6O3S2+
Molecular Weight541.64 g/mol
Exact Mass541.11
IUPAC Nameethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2[nH+]c(N)c(C#N)c(-c3cccs3)c2C#N)OC(N)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C27H20N6O3S2/c1-2-35-27(34)23-19(36-25(32)17(12-29)21(23)15-7-4-3-5-8-15)14-38-26-18(13-30)22(20-9-6-10-37-20)16(11-28)24(31)33-26/h3-10,21H,2,14,32H2,1H3,(H2,31,33)/p+1/t21-/m0/s1
InChIKeyIRDJIAHINOZBGZ-NRFANRHFSA-O
XLogP3.97
TPSA173.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
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
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 754388
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 6-amino-2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 6615819
ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate
CID 23991867
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate (CID 7034350) is ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2[nH+]c(N)c(C#N)c(-c3cccs3)c2C#N)OC(N)=C(C#N)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is IRDJIAHINOZBGZ-NRFANRHFSA-O. The full InChI is InChI=1S/C27H20N6O3S2/c1-2-35-27(34)23-19(36-25(32)17(12-29)21(23)15-7-4-3-5-8-15)14-38-26-18(13-30)22(20-9-6-10-37-20)16(11-28)24(31)33-26/h3-10,21H,2,14,32H2,1H3,(H2,31,33)/p+1/t21-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 541.64 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7034350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).