N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide

C18H21NO6S — CID 96556991

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1c(C)c2ccc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)c(C)c2oc1=O
InChIInChI=1S/C18H21NO6S/c1-10-11(2)18(21)25-17-12(3)15(5-4-14(10)17)24-8-16(20)19-13-6-7-26(22,23)9-13/h4-5,13H,6-9H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyKPEMCSJCKOFDEE-ZDUSSCGKSA-N
MW379.43 g/mol
LogP1.40
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 96556991) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID96556991
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1c(C)c2ccc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)c(C)c2oc1=O
InChIInChI=1S/C18H21NO6S/c1-10-11(2)18(21)25-17-12(3)15(5-4-14(10)17)24-8-16(20)19-13-6-7-26(22,23)9-13/h4-5,13H,6-9H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyKPEMCSJCKOFDEE-ZDUSSCGKSA-N
XLogP1.40
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40816265
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
N-(4-hydroxycyclohexyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171389031
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 51971425
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60508730
2-(4-cyano-2-ethoxyphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7992960
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 43214296

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide (CID 96556991) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide is Cc1c(C)c2ccc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)c(C)c2oc1=O.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is KPEMCSJCKOFDEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-10-11(2)18(21)25-17-12(3)15(5-4-14(10)17)24-8-16(20)19-13-6-7-26(22,23)9-13/h4-5,13H,6-9H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 379.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 96556991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).