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

C16H22F3N3O6S — CID 175343159

IUPACmethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(CF)C(F)F)c1c(OC)c[nH]c1C(=O)OC
InChIInChI=1S/C16H22F3N3O6S/c1-4-27-16(24)21-15(29)22(5-6-28-9(7-17)13(18)19)12-10(25-2)8-20-11(12)14(23)26-3/h8-9,13,20H,4-7H2,1-3H3,(H,21,24,29)
InChIKeyOJVPDLFDPXOZMI-UHFFFAOYSA-N
MW441.43 g/mol
LogP2.27
Rot. Bonds10

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

methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate (PubChem CID 175343159) has the molecular formula C16H22F3N3O6S and a molecular weight of 441.43 g/mol. Its IUPAC name is methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
PubChem CID175343159
Molecular FormulaC16H22F3N3O6S
Molecular Weight441.43 g/mol
Exact Mass441.12
IUPAC Namemethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(CF)C(F)F)c1c(OC)c[nH]c1C(=O)OC
InChIInChI=1S/C16H22F3N3O6S/c1-4-27-16(24)21-15(29)22(5-6-28-9(7-17)13(18)19)12-10(25-2)8-20-11(12)14(23)26-3/h8-9,13,20H,4-7H2,1-3H3,(H,21,24,29)
InChIKeyOJVPDLFDPXOZMI-UHFFFAOYSA-N
XLogP2.27
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166516961
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
CID 166516972
ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate
CID 166516979
ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166516984
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166517030
ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166517031
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517036
ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
CID 166517059
ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate
CID 166517061
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517088
ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate
CID 166517106
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517122

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate (CID 175343159) is methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(CF)C(F)F)c1c(OC)c[nH]c1C(=O)OC.
What is the InChIKey of methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The InChIKey is OJVPDLFDPXOZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O6S/c1-4-27-16(24)21-15(29)22(5-6-28-9(7-17)13(18)19)12-10(25-2)8-20-11(12)14(23)26-3/h8-9,13,20H,4-7H2,1-3H3,(H,21,24,29).
What are the key properties of methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate has a molecular weight of 441.43 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,3-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 175343159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).