methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C28H30ClNO4S — CID 51389097

IUPACmethyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C
InChIInChI=1S/C28H30ClNO4S/c1-15-10-16(2)20(11-17(15)14-35-19-8-6-18(29)7-9-19)23-24-21(31)12-28(3,4)13-22(24)34-26(30)25(23)27(32)33-5/h6-11,23H,12-14,30H2,1-5H3/t23-/m1/s1
InChIKeyZWTRSFHVNJICSS-HSZRJFAPSA-N
MW512.07 g/mol
LogP6.35
Rot. Bonds5

About methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 51389097) has the molecular formula C28H30ClNO4S and a molecular weight of 512.07 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID51389097
Molecular FormulaC28H30ClNO4S
Molecular Weight512.07 g/mol
Exact Mass511.16
IUPAC Namemethyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C
InChIInChI=1S/C28H30ClNO4S/c1-15-10-16(2)20(11-17(15)14-35-19-8-6-18(29)7-9-19)23-24-21(31)12-28(3,4)13-22(24)34-26(30)25(23)27(32)33-5/h6-11,23H,12-14,30H2,1-5H3/t23-/m1/s1
InChIKeyZWTRSFHVNJICSS-HSZRJFAPSA-N
XLogP6.35
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 51389097) is methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C.
What is the InChIKey of methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is ZWTRSFHVNJICSS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30ClNO4S/c1-15-10-16(2)20(11-17(15)14-35-19-8-6-18(29)7-9-19)23-24-21(31)12-28(3,4)13-22(24)34-26(30)25(23)27(32)33-5/h6-11,23H,12-14,30H2,1-5H3/t23-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 512.07 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 51389097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).