methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate

C18H19N3O5S — CID 109237228

IUPACmethyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C(=O)NC3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C18H19N3O5S/c1-26-18(23)12-2-4-14(5-3-12)20-16-8-13(9-19-10-16)17(22)21-15-6-7-27(24,25)11-15/h2-5,8-10,15,20H,6-7,11H2,1H3,(H,21,22)
InChIKeyNYZGMYXZYHSWFB-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.53
Rot. Bonds5

About methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate

methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate (PubChem CID 109237228) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
PubChem CID109237228
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C(=O)NC3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C18H19N3O5S/c1-26-18(23)12-2-4-14(5-3-12)20-16-8-13(9-19-10-16)17(22)21-15-6-7-27(24,25)11-15/h2-5,8-10,15,20H,6-7,11H2,1H3,(H,21,22)
InChIKeyNYZGMYXZYHSWFB-UHFFFAOYSA-N
XLogP1.53
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(4-propan-2-yloxyanilino)pyridine-3-carboxamide
CID 109237215
N-(1,1-dioxothiolan-3-yl)-5-(3-methylanilino)pyridine-3-carboxamide
CID 109237173
N-(1,1-dioxothiolan-3-yl)-5-(2-methylpropylamino)pyridine-3-carboxamide
CID 109224965
N-(1,1-dioxothiolan-3-yl)-5-(2-ethylanilino)pyridine-3-carboxamide
CID 109237184
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-methylphenyl)pyridine-3,5-dicarboxamide
CID 109106500
N-(1,1-dioxothiolan-3-yl)-5-(3-methylbutylamino)pyridine-3-carboxamide
CID 109237163
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)pyridine-3,5-dicarboxamide
CID 109106519
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
N-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109233676
N-(1,1-dioxothiolan-3-yl)-5-[(3-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232371
methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109285220
N-(1,1-dioxothiolan-3-yl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109237153

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate (CID 109237228) is methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2cncc(C(=O)NC3CCS(=O)(=O)C3)c2)cc1.
What is the InChIKey of methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate?
The InChIKey is NYZGMYXZYHSWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-26-18(23)12-2-4-14(5-3-12)20-16-8-13(9-19-10-16)17(22)21-15-6-7-27(24,25)11-15/h2-5,8-10,15,20H,6-7,11H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate?
methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate has a molecular weight of 389.43 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109237228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).