dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H24ClN3O4S — CID 168644637

IUPACdimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2cccc(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H24ClN3O4S/c1-36-28(34)25-24(19-10-4-3-5-11-19)21(16-31)27(32)33(26(25)29(35)37-2)22-13-6-7-14-23(22)38-17-18-9-8-12-20(30)15-18/h3-15,24H,17,32H2,1-2H3
InChIKeyHUOHTVZMKPKETJ-UHFFFAOYSA-N
MW546.05 g/mol
LogP5.53
Rot. Bonds7

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

dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644637) has the molecular formula C29H24ClN3O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644637
Molecular FormulaC29H24ClN3O4S
Molecular Weight546.05 g/mol
Exact Mass545.12
IUPAC Namedimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2cccc(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H24ClN3O4S/c1-36-28(34)25-24(19-10-4-3-5-11-19)21(16-31)27(32)33(26(25)29(35)37-2)22-13-6-7-14-23(22)38-17-18-9-8-12-20(30)15-18/h3-15,24H,17,32H2,1-2H3
InChIKeyHUOHTVZMKPKETJ-UHFFFAOYSA-N
XLogP5.53
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.05
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-1-(5-chloro-2,3-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645677
dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644281
dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644351
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641524

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644637) is dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2cccc(Cl)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is HUOHTVZMKPKETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O4S/c1-36-28(34)25-24(19-10-4-3-5-11-19)21(16-31)27(32)33(26(25)29(35)37-2)22-13-6-7-14-23(22)38-17-18-9-8-12-20(30)15-18/h3-15,24H,17,32H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 546.05 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).