ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate

C18H22F3N5O5S — CID 166516997

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(c1ncc[nH]1)C(F)(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C18H22F3N5O5S/c1-3-29-15(27)12-11(5-6-22-12)26(16(32)25-17(28)30-4-2)9-10-31-13(18(19,20)21)14-23-7-8-24-14/h5-8,13,22H,3-4,9-10H2,1-2H3,(H,23,24)(H,25,28,32)
InChIKeyIVTSFDYYAPXFAQ-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.07
Rot. Bonds9

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166516997) has the molecular formula C18H22F3N5O5S and a molecular weight of 477.47 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166516997
Molecular FormulaC18H22F3N5O5S
Molecular Weight477.47 g/mol
Exact Mass477.13
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(c1ncc[nH]1)C(F)(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C18H22F3N5O5S/c1-3-29-15(27)12-11(5-6-22-12)26(16(32)25-17(28)30-4-2)9-10-31-13(18(19,20)21)14-23-7-8-24-14/h5-8,13,22H,3-4,9-10H2,1-2H3,(H,23,24)(H,25,28,32)
InChIKeyIVTSFDYYAPXFAQ-UHFFFAOYSA-N
XLogP3.07
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
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-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate (CID 166516997) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(c1ncc[nH]1)C(F)(F)F)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is IVTSFDYYAPXFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O5S/c1-3-29-15(27)12-11(5-6-22-12)26(16(32)25-17(28)30-4-2)9-10-31-13(18(19,20)21)14-23-7-8-24-14/h5-8,13,22H,3-4,9-10H2,1-2H3,(H,23,24)(H,25,28,32).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).