ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate

C20H25N3O4S — CID 166525212

IUPACethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1N(CCOC(C)C)C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C20H25N3O4S/c1-4-26-19(25)17-16(10-11-21-17)23(12-13-27-14(2)3)20(28)22-18(24)15-8-6-5-7-9-15/h5-11,14,21H,4,12-13H2,1-3H3,(H,22,24,28)
InChIKeyWPTNPTJNTVBATM-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.14
Rot. Bonds8

About ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate

ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 166525212) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID166525212
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1N(CCOC(C)C)C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C20H25N3O4S/c1-4-26-19(25)17-16(10-11-21-17)23(12-13-27-14(2)3)20(28)22-18(24)15-8-6-5-7-9-15/h5-11,14,21H,4,12-13H2,1-3H3,(H,22,24,28)
InChIKeyWPTNPTJNTVBATM-UHFFFAOYSA-N
XLogP3.14
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-1-benzyl-1H-pyrrole-2-carboxylate hydrochloride
CID 177799386
ethyl 3-{[(4-fluorophenyl)acetyl]amino}-1H-pyrrole-2-carboxylate
CID 67052946
ethyl 3-[(2-fluorophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068486
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166516961
ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-(hydroxymethyl)butyl]amino]-1H-pyrrole-2-carboxylate
CID 166516977
ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate
CID 166516979
ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166516984
ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517024
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166517030
ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166517031
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517036
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517058

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate (CID 166525212) is ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1N(CCOC(C)C)C(=S)NC(=O)c1ccccc1.
What is the InChIKey of ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is WPTNPTJNTVBATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-26-19(25)17-16(10-11-21-17)23(12-13-27-14(2)3)20(28)22-18(24)15-8-6-5-7-9-15/h5-11,14,21H,4,12-13H2,1-3H3,(H,22,24,28).
What are the key properties of ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzoylcarbamothioyl(2-propan-2-yloxyethyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166525212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).