N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C18H21NO7S — CID 40816138

IUPACN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1
InChIInChI=1S/C18H21NO7S/c1-10-12-4-3-11(25-2)7-16(12)26-18(22)13(10)5-6-17(21)19-14-8-27(23,24)9-15(14)20/h3-4,7,14-15,20H,5-6,8-9H2,1-2H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyOCDADJYOELRIFF-HUUCEWRRSA-N
MW395.43 g/mol
LogP0.32
Rot. Bonds5

About N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 40816138) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID40816138
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1
InChIInChI=1S/C18H21NO7S/c1-10-12-4-3-11(25-2)7-16(12)26-18(22)13(10)5-6-17(21)19-14-8-27(23,24)9-15(14)20/h3-4,7,14-15,20H,5-6,8-9H2,1-2H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyOCDADJYOELRIFF-HUUCEWRRSA-N
XLogP0.32
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 41062204
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-(8-azabicyclo[3.2.1]octan-3-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119455918
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41025248
N-(2-amino-1-cyclopropylethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119613652
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55839692
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55690999
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119572917
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 40816138) is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is COc1ccc2c(C)c(CCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is OCDADJYOELRIFF-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-10-12-4-3-11(25-2)7-16(12)26-18(22)13(10)5-6-17(21)19-14-8-27(23,24)9-15(14)20/h3-4,7,14-15,20H,5-6,8-9H2,1-2H3,(H,19,21)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 395.43 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 40816138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).