methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate

C18H19N3O5S — CID 109214889

IUPACmethyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H19N3O5S/c1-26-18(23)14-4-2-3-5-15(14)20-12-6-8-19-16(10-12)17(22)21-13-7-9-27(24,25)11-13/h2-6,8,10,13H,7,9,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyDOUAYRFGYMWGQA-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.53
Rot. Bonds5

About methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate

methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109214889) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109214889
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H19N3O5S/c1-26-18(23)14-4-2-3-5-15(14)20-12-6-8-19-16(10-12)17(22)21-13-7-9-27(24,25)11-13/h2-6,8,10,13H,7,9,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyDOUAYRFGYMWGQA-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 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(2-fluoroanilino)pyridine-2-carboxamide
CID 109214858
N-(1,1-dioxothiolan-3-yl)-4-(2-ethoxyanilino)pyridine-2-carboxamide
CID 109214874
N-(1,1-dioxothiolan-3-yl)-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109212055
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112896017
2-anilino-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710336
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109309271
4-[(1,1-dioxothiolan-3-yl)amino]-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 109214961
methyl 2-[[2-[(4-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221037
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutylamino)pyridine-2-carboxamide
CID 109214826
methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate (CID 109214889) is methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is DOUAYRFGYMWGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-26-18(23)14-4-2-3-5-15(14)20-12-6-8-19-16(10-12)17(22)21-13-7-9-27(24,25)11-13/h2-6,8,10,13H,7,9,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate?
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-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 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109214889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).