dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C32H26N4O5S — CID 168644703

IUPACdimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4cccc(OC)c4)cs3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C32H26N4O5S/c1-39-23-14-8-11-20(16-23)25-18-42-30(35-25)21-12-7-13-22(15-21)36-28(32(38)41-3)27(31(37)40-2)26(24(17-33)29(36)34)19-9-5-4-6-10-19/h4-16,18,26H,34H2,1-3H3
InChIKeyXGVAKDDTBZHWEN-UHFFFAOYSA-N
MW578.65 g/mol
LogP5.38
Rot. Bonds7

About dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644703) has the molecular formula C32H26N4O5S and a molecular weight of 578.65 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644703
Molecular FormulaC32H26N4O5S
Molecular Weight578.65 g/mol
Exact Mass578.16
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4cccc(OC)c4)cs3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C32H26N4O5S/c1-39-23-14-8-11-20(16-23)25-18-42-30(35-25)21-12-7-13-22(15-21)36-28(32(38)41-3)27(31(37)40-2)26(24(17-33)29(36)34)19-9-5-4-6-10-19/h4-16,18,26H,34H2,1-3H3
InChIKeyXGVAKDDTBZHWEN-UHFFFAOYSA-N
XLogP5.38
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 6-amino-5-cyano-1-[3-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644039
dimethyl 6-amino-5-cyano-1-[3-(2,4-dimethoxyphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644387
dimethyl 6-amino-5-cyano-1-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643130
dimethyl 6-amino-5-cyano-1-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642675
dimethyl 6-amino-5-cyano-1-[4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641735
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644704
dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642138
dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645659
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641695
dimethyl 6-amino-5-cyano-1-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644824
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644703) is dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4cccc(OC)c4)cs3)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is XGVAKDDTBZHWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O5S/c1-39-23-14-8-11-20(16-23)25-18-42-30(35-25)21-12-7-13-22(15-21)36-28(32(38)41-3)27(31(37)40-2)26(24(17-33)29(36)34)19-9-5-4-6-10-19/h4-16,18,26H,34H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 578.65 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).