ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

C19H21ClFN3O5S — CID 166517015

IUPACethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(Cl)c(OCF)c1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H21ClFN3O5S/c1-3-27-17(25)16-14(7-8-22-16)24(18(30)23-19(26)28-4-2)10-12-5-6-13(20)15(9-12)29-11-21/h5-9,22H,3-4,10-11H2,1-2H3,(H,23,26,30)
InChIKeyHKJJAFOSZRDZTA-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.19
Rot. Bonds8

About ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517015) has the molecular formula C19H21ClFN3O5S and a molecular weight of 457.91 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID166517015
Molecular FormulaC19H21ClFN3O5S
Molecular Weight457.91 g/mol
Exact Mass457.09
IUPAC Nameethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(Cl)c(OCF)c1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H21ClFN3O5S/c1-3-27-17(25)16-14(7-8-22-16)24(18(30)23-19(26)28-4-2)10-12-5-6-13(20)15(9-12)29-11-21/h5-9,22H,3-4,10-11H2,1-2H3,(H,23,26,30)
InChIKeyHKJJAFOSZRDZTA-UHFFFAOYSA-N
XLogP4.19
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (CID 166517015) is ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1ccc(Cl)c(OCF)c1)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is HKJJAFOSZRDZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O5S/c1-3-27-17(25)16-14(7-8-22-16)24(18(30)23-19(26)28-4-2)10-12-5-6-13(20)15(9-12)29-11-21/h5-9,22H,3-4,10-11H2,1-2H3,(H,23,26,30).
What are the key properties of ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 457.91 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).