ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate

C28H23N5O4S — CID 3457954

IUPACethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C28H23N5O4S/c1-3-36-28(34)25-23(37-26(31)21(15-30)24(25)18-4-7-20(35-2)8-5-18)16-38-27-19(14-29)6-9-22(33-27)17-10-12-32-13-11-17/h4-13,24H,3,16,31H2,1-2H3
InChIKeyZZOAKWKGIACBRT-UHFFFAOYSA-N
MW525.59 g/mol
LogP4.44
Rot. Bonds8

About ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 3457954) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID3457954
Molecular FormulaC28H23N5O4S
Molecular Weight525.59 g/mol
Exact Mass525.15
IUPAC Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C28H23N5O4S/c1-3-36-28(34)25-23(37-26(31)21(15-30)24(25)18-4-7-20(35-2)8-5-18)16-38-27-19(14-29)6-9-22(33-27)17-10-12-32-13-11-17/h4-13,24H,3,16,31H2,1-2H3
InChIKeyZZOAKWKGIACBRT-UHFFFAOYSA-N
XLogP4.44
TPSA144.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798
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-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate
CID 169392401
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
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 792206
ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 99653134
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate (CID 3457954) is ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is ZZOAKWKGIACBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-3-36-28(34)25-23(37-26(31)21(15-30)24(25)18-4-7-20(35-2)8-5-18)16-38-27-19(14-29)6-9-22(33-27)17-10-12-32-13-11-17/h4-13,24H,3,16,31H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 525.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3457954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).