methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate

C17H18N4O5S — CID 109285220

IUPACmethyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1
InChIInChI=1S/C17H18N4O5S/c1-26-17(23)11-3-2-4-12(7-11)20-15-9-18-14(8-19-15)16(22)21-13-5-6-27(24,25)10-13/h2-4,7-9,13H,5-6,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyFVYCFCNLNWWHBT-UHFFFAOYSA-N
MW390.42 g/mol
LogP0.92
Rot. Bonds5

About methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate

methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate (PubChem CID 109285220) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate
PubChem CID109285220
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Namemethyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1
InChIInChI=1S/C17H18N4O5S/c1-26-17(23)11-3-2-4-12(7-11)20-15-9-18-14(8-19-15)16(22)21-13-5-6-27(24,25)10-13/h2-4,7-9,13H,5-6,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyFVYCFCNLNWWHBT-UHFFFAOYSA-N
XLogP0.92
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109309271
6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159393
5-(3-acetylanilino)-N-cyclohexylpyrazine-2-carboxamide
CID 109274767
methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109288066
5-(2-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)pyrazine-2-carboxamide
CID 109285229
methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383
methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109341519
methyl 4-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109237228
5-(3-bromoanilino)-N-cyclopentylpyrazine-2-carboxamide
CID 109274039
N-(1,1-dioxothiolan-3-yl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109372484
methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846398
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109214889

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate (CID 109285220) is methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1.
What is the InChIKey of methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate?
The InChIKey is FVYCFCNLNWWHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-26-17(23)11-3-2-4-12(7-11)20-15-9-18-14(8-19-15)16(22)21-13-5-6-27(24,25)10-13/h2-4,7-9,13H,5-6,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate?
methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate has a molecular weight of 390.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109285220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).