N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide

C26H29NO6S — CID 41290711

IUPACN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
SMILESCC[C@H](C)N(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C26H29NO6S/c1-4-17(2)27(20-12-13-34(30,31)16-20)24(28)15-32-21-10-11-22-23(14-21)33-18(3)25(26(22)29)19-8-6-5-7-9-19/h5-11,14,17,20H,4,12-13,15-16H2,1-3H3/t17-,20-/m0/s1
InChIKeyKQGUISXJXLYBQO-PXNSSMCTSA-N
MW483.59 g/mol
LogP3.96
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide (PubChem CID 41290711) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
PubChem CID41290711
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
SMILESCC[C@H](C)N(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C26H29NO6S/c1-4-17(2)27(20-12-13-34(30,31)16-20)24(28)15-32-21-10-11-22-23(14-21)33-18(3)25(26(22)29)19-8-6-5-7-9-19/h5-11,14,17,20H,4,12-13,15-16H2,1-3H3/t17-,20-/m0/s1
InChIKeyKQGUISXJXLYBQO-PXNSSMCTSA-N
XLogP3.96
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide
CID 41290706
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41156076
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41156073
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 41069073
N-cycloheptyl-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 9317092
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7765361
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123388
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 7643711
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide (CID 41290711) is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide is CC[C@H](C)N(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide?
The InChIKey is KQGUISXJXLYBQO-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-4-17(2)27(20-12-13-34(30,31)16-20)24(28)15-32-21-10-11-22-23(14-21)33-18(3)25(26(22)29)19-8-6-5-7-9-19/h5-11,14,17,20H,4,12-13,15-16H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide?
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide has a molecular weight of 483.59 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 41290711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).