ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate

C18H26F3N3O5S — CID 166516961

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(CC)C(F)(F)F)c1c(C)c[nH]c1C(=O)OCC
InChIInChI=1S/C18H26F3N3O5S/c1-5-12(18(19,20)21)29-9-8-24(16(30)23-17(26)28-7-3)14-11(4)10-22-13(14)15(25)27-6-2/h10,12,22H,5-9H2,1-4H3,(H,23,26,30)
InChIKeyBCNJGRLKLMVCRP-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.69
Rot. Bonds9

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 166516961) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID166516961
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(CC)C(F)(F)F)c1c(C)c[nH]c1C(=O)OCC
InChIInChI=1S/C18H26F3N3O5S/c1-5-12(18(19,20)21)29-9-8-24(16(30)23-17(26)28-7-3)14-11(4)10-22-13(14)15(25)27-6-2/h10,12,22H,5-9H2,1-4H3,(H,23,26,30)
InChIKeyBCNJGRLKLMVCRP-UHFFFAOYSA-N
XLogP3.69
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.69
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-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate (CID 166516961) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(CC)C(F)(F)F)c1c(C)c[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is BCNJGRLKLMVCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O5S/c1-5-12(18(19,20)21)29-9-8-24(16(30)23-17(26)28-7-3)14-11(4)10-22-13(14)15(25)27-6-2/h10,12,22H,5-9H2,1-4H3,(H,23,26,30).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).