N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

C22H23NO5S — CID 73256858

IUPACN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESCSCCC(CO)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C22H23NO5S/c1-29-10-9-16(13-24)23-21(25)14-27-17-7-8-18-19(15-5-3-2-4-6-15)12-22(26)28-20(18)11-17/h2-8,11-12,16,24H,9-10,13-14H2,1H3,(H,23,25)
InChIKeyUZLVXUGWEDHGIO-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.07
Rot. Bonds9

About N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (PubChem CID 73256858) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
PubChem CID73256858
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESCSCCC(CO)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C22H23NO5S/c1-29-10-9-16(13-24)23-21(25)14-27-17-7-8-18-19(15-5-3-2-4-6-15)12-22(26)28-20(18)11-17/h2-8,11-12,16,24H,9-10,13-14H2,1H3,(H,23,25)
InChIKeyUZLVXUGWEDHGIO-UHFFFAOYSA-N
XLogP3.07
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 1194304
3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 3653095
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2R)-2-phenylpropyl]acetamide
CID 7996357
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2S)-2-phenylpropyl]acetamide
CID 7996359
ethyl N-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]carbamate
CID 7996380
N-(1,3-dioxoisoindol-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 155543658
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
N-(butylcarbamoyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 8636135
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
(2R)-2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 51819684

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (CID 73256858) is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.
What is the SMILES notation for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The canonical SMILES for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is CSCCC(CO)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The InChIKey is UZLVXUGWEDHGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-29-10-9-16(13-24)23-21(25)14-27-17-7-8-18-19(15-5-3-2-4-6-15)12-22(26)28-20(18)11-17/h2-8,11-12,16,24H,9-10,13-14H2,1H3,(H,23,25).
What are the key properties of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide has a molecular weight of 413.50 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 73256858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).