methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate

C15H19NO7S — CID 16566473

IUPACmethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO7S/c1-21-12-6-10(15(18)23-3)11(7-13(12)22-2)16-14(17)9-4-5-24(19,20)8-9/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyLSJBSIMRNQGUTO-UHFFFAOYSA-N
MW357.38 g/mol
LogP0.86
Rot. Bonds5

About methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate

methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate (PubChem CID 16566473) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
PubChem CID16566473
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Namemethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO7S/c1-21-12-6-10(15(18)23-3)11(7-13(12)22-2)16-14(17)9-4-5-24(19,20)8-9/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyLSJBSIMRNQGUTO-UHFFFAOYSA-N
XLogP0.86
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119677781
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
CID 41141595
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151
methyl 4,5-dimethoxy-2-(piperidine-3-carbonylamino)benzoate;hydrochloride
CID 119265013
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64913790
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide
CID 18090481
methyl 4-(difluoromethoxy)-5-methoxy-2-(oxane-4-carbonylamino)benzoate
CID 52555320
(3S)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 9083679
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
[(1R)-1-cyanoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812116
(2-amino-2-oxoethyl) 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate (CID 16566473) is methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is LSJBSIMRNQGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S/c1-21-12-6-10(15(18)23-3)11(7-13(12)22-2)16-14(17)9-4-5-24(19,20)8-9/h6-7,9H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate?
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 357.38 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 16566473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).