ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate

C17H20N4O3S — CID 1298371

IUPACethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)Cc2cccn2C)cc1
InChIInChI=1S/C17H20N4O3S/c1-3-24-16(23)12-6-8-13(9-7-12)18-17(25)20-19-15(22)11-14-5-4-10-21(14)2/h4-10H,3,11H2,1-2H3,(H,19,22)(H2,18,20,25)
InChIKeyDJRXNADJBMUYRG-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.76
Rot. Bonds5

About ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate

ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate (PubChem CID 1298371) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate
PubChem CID1298371
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)Cc2cccn2C)cc1
InChIInChI=1S/C17H20N4O3S/c1-3-24-16(23)12-6-8-13(9-7-12)18-17(25)20-19-15(22)11-14-5-4-10-21(14)2/h4-10H,3,11H2,1-2H3,(H,19,22)(H2,18,20,25)
InChIKeyDJRXNADJBMUYRG-UHFFFAOYSA-N
XLogP1.76
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate (CID 1298371) is ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(=O)Cc2cccn2C)cc1.
What is the InChIKey of ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate?
The InChIKey is DJRXNADJBMUYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-24-16(23)12-6-8-13(9-7-12)18-17(25)20-19-15(22)11-14-5-4-10-21(14)2/h4-10H,3,11H2,1-2H3,(H,19,22)(H2,18,20,25).
What are the key properties of ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate?
ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate has a molecular weight of 360.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]benzoate is sourced from PubChem (CID 1298371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).