methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate

C28H28N2O6S2 — CID 23257111

IUPACmethyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate
SMILESCOC(=O)C(NC(=S)c1ccccc1)c1cc(OC)c(OC)cc1C(NC(=S)c1ccccc1)C(=O)OC
InChIInChI=1S/C28H28N2O6S2/c1-33-21-15-19(23(27(31)35-3)29-25(37)17-11-7-5-8-12-17)20(16-22(21)34-2)24(28(32)36-4)30-26(38)18-13-9-6-10-14-18/h5-16,23-24H,1-4H3,(H,29,37)(H,30,38)
InChIKeyZTVYYLPCRSHJOU-UHFFFAOYSA-N
MW552.67 g/mol
LogP4.06
Rot. Bonds10

About methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate

methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate (PubChem CID 23257111) has the molecular formula C28H28N2O6S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate
PubChem CID23257111
Molecular FormulaC28H28N2O6S2
Molecular Weight552.67 g/mol
Exact Mass552.14
IUPAC Namemethyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate
SMILESCOC(=O)C(NC(=S)c1ccccc1)c1cc(OC)c(OC)cc1C(NC(=S)c1ccccc1)C(=O)OC
InChIInChI=1S/C28H28N2O6S2/c1-33-21-15-19(23(27(31)35-3)29-25(37)17-11-7-5-8-12-17)20(16-22(21)34-2)24(28(32)36-4)30-26(38)18-13-9-6-10-14-18/h5-16,23-24H,1-4H3,(H,29,37)(H,30,38)
InChIKeyZTVYYLPCRSHJOU-UHFFFAOYSA-N
XLogP4.06
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate
CID 44890688
1-phenyl-2,2-bis(2,4,5-trimethoxyphenyl)ethanone
CID 102130083
N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide
CID 86013134
1-phenyl-2-(2,4,5-trimethoxyphenyl)propan-1-one
CID 69180019
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3721813
N-[(1R)-1-(2-ethyl-4,5-dimethoxyphenyl)ethyl]benzamide
CID 832433
methyl (2S)-2-benzamidopropanoate
CID 6364617
2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-2-phenylacetamide
CID 56817003
3-amino-N-methyl-3-(2,4,5-trimethoxyphenyl)propanamide
CID 116850705
methyl 2-(ethylamino)-2-(2,4,5-trimethoxyphenyl)acetate
CID 60785844
ethyl 2-benzamido-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 156757787
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate?
The IUPAC name of methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate (CID 23257111) is methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate.
What is the SMILES notation for methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate?
The canonical SMILES for methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate is COC(=O)C(NC(=S)c1ccccc1)c1cc(OC)c(OC)cc1C(NC(=S)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate?
The InChIKey is ZTVYYLPCRSHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S2/c1-33-21-15-19(23(27(31)35-3)29-25(37)17-11-7-5-8-12-17)20(16-22(21)34-2)24(28(32)36-4)30-26(38)18-13-9-6-10-14-18/h5-16,23-24H,1-4H3,(H,29,37)(H,30,38).
What are the key properties of methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate?
methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate has a molecular weight of 552.67 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate is sourced from PubChem (CID 23257111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).