dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate

C16H12Cl2N2O4S — CID 10340859

IUPACdimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(Cl)c(Cl)c2)C(C#N)=C(N)S1
InChIInChI=1S/C16H12Cl2N2O4S/c1-23-15(21)12-11(7-3-4-9(17)10(18)5-7)8(6-19)14(20)25-13(12)16(22)24-2/h3-5,11H,20H2,1-2H3
InChIKeyWRSFBGMMVNYGRB-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.12
Rot. Bonds3

About dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate (PubChem CID 10340859) has the molecular formula C16H12Cl2N2O4S and a molecular weight of 399.26 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate
PubChem CID10340859
Molecular FormulaC16H12Cl2N2O4S
Molecular Weight399.26 g/mol
Exact Mass397.99
IUPAC Namedimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(Cl)c(Cl)c2)C(C#N)=C(N)S1
InChIInChI=1S/C16H12Cl2N2O4S/c1-23-15(21)12-11(7-3-4-9(17)10(18)5-7)8(6-19)14(20)25-13(12)16(22)24-2/h3-5,11H,20H2,1-2H3
InChIKeyWRSFBGMMVNYGRB-UHFFFAOYSA-N
XLogP3.12
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate
CID 829614
2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 3528189
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2818311
methyl (4R)-6-amino-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1474826
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile
CID 3489453
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
methyl (5R)-3-amino-5-(3-chloro-4-methoxyphenyl)-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7353412
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate (CID 10340859) is dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccc(Cl)c(Cl)c2)C(C#N)=C(N)S1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate?
The InChIKey is WRSFBGMMVNYGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4S/c1-23-15(21)12-11(7-3-4-9(17)10(18)5-7)8(6-19)14(20)25-13(12)16(22)24-2/h3-5,11H,20H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate has a molecular weight of 399.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-4H-thiopyran-2,3-dicarboxylate is sourced from PubChem (CID 10340859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).