ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

C17H21F2N5O4S — CID 166516958

IUPACethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1cncn1CC(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C17H21F2N5O4S/c1-3-27-15(25)14-12(5-6-21-14)24(16(29)22-17(26)28-4-2)8-11-7-20-10-23(11)9-13(18)19/h5-7,10,13,21H,3-4,8-9H2,1-2H3,(H,22,26,29)
InChIKeyIVLQATXYYKJFPQ-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.69
Rot. Bonds8

About ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 166516958) has the molecular formula C17H21F2N5O4S and a molecular weight of 429.45 g/mol. Its IUPAC name is ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID166516958
Molecular FormulaC17H21F2N5O4S
Molecular Weight429.45 g/mol
Exact Mass429.13
IUPAC Nameethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1cncn1CC(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C17H21F2N5O4S/c1-3-27-15(25)14-12(5-6-21-14)24(16(29)22-17(26)28-4-2)8-11-7-20-10-23(11)9-13(18)19/h5-7,10,13,21H,3-4,8-9H2,1-2H3,(H,22,26,29)
InChIKeyIVLQATXYYKJFPQ-UHFFFAOYSA-N
XLogP2.69
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (CID 166516958) is ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1cncn1CC(F)F)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is IVLQATXYYKJFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O4S/c1-3-27-15(25)14-12(5-6-21-14)24(16(29)22-17(26)28-4-2)8-11-7-20-10-23(11)9-13(18)19/h5-7,10,13,21H,3-4,8-9H2,1-2H3,(H,22,26,29).
What are the key properties of ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).