methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate

C24H22Cl2N2O3S — CID 7025827

IUPACmethyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(CSc2cc(Cl)ccc2Cl)c(C)cc1C
InChIInChI=1S/C24H22Cl2N2O3S/c1-12-7-13(2)17(8-15(12)11-32-20-9-16(25)5-6-19(20)26)22-18(10-27)23(28)31-14(3)21(22)24(29)30-4/h5-9,22H,11,28H2,1-4H3/t22-/m0/s1
InChIKeyRZZSKTDHBYOTTO-QFIPXVFZSA-N
MW489.42 g/mol
LogP6.16
Rot. Bonds5

About methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate

methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 7025827) has the molecular formula C24H22Cl2N2O3S and a molecular weight of 489.42 g/mol. Its IUPAC name is methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID7025827
Molecular FormulaC24H22Cl2N2O3S
Molecular Weight489.42 g/mol
Exact Mass488.07
IUPAC Namemethyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(CSc2cc(Cl)ccc2Cl)c(C)cc1C
InChIInChI=1S/C24H22Cl2N2O3S/c1-12-7-13(2)17(8-15(12)11-32-20-9-16(25)5-6-19(20)26)22-18(10-27)23(28)31-14(3)21(22)24(29)30-4/h5-9,22H,11,28H2,1-4H3/t22-/m0/s1
InChIKeyRZZSKTDHBYOTTO-QFIPXVFZSA-N
XLogP6.16
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1289733
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 996739
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 997031
methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1036497
ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 994886
methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1374274
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1151154

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate (CID 7025827) is methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(CSc2cc(Cl)ccc2Cl)c(C)cc1C.
What is the InChIKey of methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is RZZSKTDHBYOTTO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3S/c1-12-7-13(2)17(8-15(12)11-32-20-9-16(25)5-6-19(20)26)22-18(10-27)23(28)31-14(3)21(22)24(29)30-4/h5-9,22H,11,28H2,1-4H3/t22-/m0/s1.
What are the key properties of methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate?
methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 489.42 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-amino-5-cyano-4-[5-[(2,5-dichlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7025827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).