methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate

C26H21NO11S — CID 102108362

IUPACmethyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(CSc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c(O)c1O)NC(=O)c1ccccc1
InChIInChI=1S/C26H21NO11S/c1-37-26(36)14(27-25(35)11-5-3-2-4-6-11)10-39-24-13(9-16(30)19(31)22(24)34)23-21(33)20(32)18-15(29)7-12(28)8-17(18)38-23/h2-9,14,28-31,33-34H,10H2,1H3,(H,27,35)
InChIKeyJRIUPTQWNKCVSP-UHFFFAOYSA-N
MW555.52 g/mol
LogP2.76
Rot. Bonds7

About methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate

methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate (PubChem CID 102108362) has the molecular formula C26H21NO11S and a molecular weight of 555.52 g/mol. Its IUPAC name is methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate
PubChem CID102108362
Molecular FormulaC26H21NO11S
Molecular Weight555.52 g/mol
Exact Mass555.08
IUPAC Namemethyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(CSc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c(O)c1O)NC(=O)c1ccccc1
InChIInChI=1S/C26H21NO11S/c1-37-26(36)14(27-25(35)11-5-3-2-4-6-11)10-39-24-13(9-16(30)19(31)22(24)34)23-21(33)20(32)18-15(29)7-12(28)8-17(18)38-23/h2-9,14,28-31,33-34H,10H2,1H3,(H,27,35)
InChIKeyJRIUPTQWNKCVSP-UHFFFAOYSA-N
XLogP2.76
TPSA206.99 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 52.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate (CID 102108362) is methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate is COC(=O)C(CSc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c(O)c1O)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate?
The InChIKey is JRIUPTQWNKCVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO11S/c1-37-26(36)14(27-25(35)11-5-3-2-4-6-11)10-39-24-13(9-16(30)19(31)22(24)34)23-21(33)20(32)18-15(29)7-12(28)8-17(18)38-23/h2-9,14,28-31,33-34H,10H2,1H3,(H,27,35).
What are the key properties of methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate?
methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate has a molecular weight of 555.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 102108362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).