2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide

C18H21NO8S — CID 41025248

IUPAC2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
SMILESCOc1ccc2c(C)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1OC
InChIInChI=1S/C18H21NO8S/c1-9-10-4-5-14(25-2)17(26-3)16(10)27-18(22)11(9)6-15(21)19-12-7-28(23,24)8-13(12)20/h4-5,12-13,20H,6-8H2,1-3H3,(H,19,21)/t12-,13-/m1/s1
InChIKeyFKEJVZPRDGLHMI-CHWSQXEVSA-N
MW411.43 g/mol
LogP-0.06
Rot. Bonds5

About 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide

2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41025248) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
PubChem CID41025248
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
SMILESCOc1ccc2c(C)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1OC
InChIInChI=1S/C18H21NO8S/c1-9-10-4-5-14(25-2)17(26-3)16(10)27-18(22)11(9)6-15(21)19-12-7-28(23,24)8-13(12)20/h4-5,12-13,20H,6-8H2,1-3H3,(H,19,21)/t12-,13-/m1/s1
InChIKeyFKEJVZPRDGLHMI-CHWSQXEVSA-N
XLogP-0.06
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide
CID 4868951
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 40816138
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 40899779
2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzamide
CID 4868879
N-(2,3-dichlorophenyl)-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4871526
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 71692042
N-(3-chloro-4-fluorophenyl)-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4973849
methyl 2-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 71754264
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41010435
N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 40816550
N-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4897686
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 75492066

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide (CID 41025248) is 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide is COc1ccc2c(C)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1OC.
What is the InChIKey of 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is FKEJVZPRDGLHMI-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-9-10-4-5-14(25-2)17(26-3)16(10)27-18(22)11(9)6-15(21)19-12-7-28(23,24)8-13(12)20/h4-5,12-13,20H,6-8H2,1-3H3,(H,19,21)/t12-,13-/m1/s1.
What are the key properties of 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide?
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 411.43 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41025248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).