N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide

C25H21NO5S — CID 70361059

IUPACN-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide
SMILESO=C(Nc1ccccc1CCc1ccc(O)c(O)c1)C(=O)C1=C(O)c2ccccc2SC1
InChIInChI=1S/C25H21NO5S/c27-20-12-10-15(13-21(20)28)9-11-16-5-1-3-7-19(16)26-25(31)24(30)18-14-32-22-8-4-2-6-17(22)23(18)29/h1-8,10,12-13,27-29H,9,11,14H2,(H,26,31)
InChIKeyMIKUEDKDIKRPNE-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.47
Rot. Bonds6

About N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide

N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide (PubChem CID 70361059) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide
PubChem CID70361059
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC NameN-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide
SMILESO=C(Nc1ccccc1CCc1ccc(O)c(O)c1)C(=O)C1=C(O)c2ccccc2SC1
InChIInChI=1S/C25H21NO5S/c27-20-12-10-15(13-21(20)28)9-11-16-5-1-3-7-19(16)26-25(31)24(30)18-14-32-22-8-4-2-6-17(22)23(18)29/h1-8,10,12-13,27-29H,9,11,14H2,(H,26,31)
InChIKeyMIKUEDKDIKRPNE-UHFFFAOYSA-N
XLogP4.47
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
CID 54690117
N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide
CID 54718559
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
CID 172870403
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide
CID 159379677
2-naphthalen-2-yl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)acetamide
CID 16849393
2-benzamido-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78799601
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-(2,3-dichlorophenyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 113199172
2-(3,4-dihydroxyphenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 113199033
6-chloro-N-(3-chlorophenyl)-4-hydroxy-2H-thiochromene-3-carboxamide
CID 54690137
2-(3,4-dihydroxyphenyl)-N-(2-phenoxyphenyl)acetamide
CID 113199162
N-(2-ethylphenyl)-N'-(2-hydroxy-5-methylphenyl)oxamide
CID 108522737

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide?
The IUPAC name of N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide (CID 70361059) is N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide is O=C(Nc1ccccc1CCc1ccc(O)c(O)c1)C(=O)C1=C(O)c2ccccc2SC1.
What is the InChIKey of N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide?
The InChIKey is MIKUEDKDIKRPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c27-20-12-10-15(13-21(20)28)9-11-16-5-1-3-7-19(16)26-25(31)24(30)18-14-32-22-8-4-2-6-17(22)23(18)29/h1-8,10,12-13,27-29H,9,11,14H2,(H,26,31).
What are the key properties of N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide?
N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide has a molecular weight of 447.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide is sourced from PubChem (CID 70361059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).