ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

C16H21F2N3O5S — CID 166516984

IUPACethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC1CC1(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C16H21F2N3O5S/c1-3-24-13(22)12-10(5-6-19-12)21(14(27)20-15(23)25-4-2)7-8-26-11-9-16(11,17)18/h5-6,11,19H,3-4,7-9H2,1-2H3,(H,20,23,27)
InChIKeyGGPSEVPARJIWEL-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.45
Rot. Bonds8

About ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 166516984) has the molecular formula C16H21F2N3O5S and a molecular weight of 405.42 g/mol. Its IUPAC name is ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID166516984
Molecular FormulaC16H21F2N3O5S
Molecular Weight405.42 g/mol
Exact Mass405.12
IUPAC Nameethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC1CC1(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C16H21F2N3O5S/c1-3-24-13(22)12-10(5-6-19-12)21(14(27)20-15(23)25-4-2)7-8-26-11-9-16(11,17)18/h5-6,11,19H,3-4,7-9H2,1-2H3,(H,20,23,27)
InChIKeyGGPSEVPARJIWEL-UHFFFAOYSA-N
XLogP2.45
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-amino-1H-pyrrole-2-carboxylate
CID 2773439
3-Amino-2-ethoxycarbonylpyrrole hydrochloride
CID 16427091
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 166516937
ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate
CID 166516955
ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate
CID 166516956
ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166516958
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166516961
ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate
CID 166516969
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
CID 166516972
ethyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
CID 166516973
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (CID 166516984) is ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC1CC1(F)F)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is GGPSEVPARJIWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O5S/c1-3-24-13(22)12-10(5-6-19-12)21(14(27)20-15(23)25-4-2)7-8-26-11-9-16(11,17)18/h5-6,11,19H,3-4,7-9H2,1-2H3,(H,20,23,27).
What are the key properties of ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 405.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).