ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate

C21H31F3N4O7S — CID 166517059

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CC(CNC(=O)OC(C)(C)C)OCC(F)(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C21H31F3N4O7S/c1-6-32-16(29)15-14(8-9-25-15)28(17(36)27-19(31)33-7-2)11-13(34-12-21(22,23)24)10-26-18(30)35-20(3,4)5/h8-9,13,25H,6-7,10-12H2,1-5H3,(H,26,30)(H,27,31,36)
InChIKeyAPBRMIDSOFGLHS-UHFFFAOYSA-N
MW540.56 g/mol
LogP3.50
Rot. Bonds10

About ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517059) has the molecular formula C21H31F3N4O7S and a molecular weight of 540.56 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166517059
Molecular FormulaC21H31F3N4O7S
Molecular Weight540.56 g/mol
Exact Mass540.19
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CC(CNC(=O)OC(C)(C)C)OCC(F)(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C21H31F3N4O7S/c1-6-32-16(29)15-14(8-9-25-15)28(17(36)27-19(31)33-7-2)11-13(34-12-21(22,23)24)10-26-18(30)35-20(3,4)5/h8-9,13,25H,6-7,10-12H2,1-5H3,(H,26,30)(H,27,31,36)
InChIKeyAPBRMIDSOFGLHS-UHFFFAOYSA-N
XLogP3.50
TPSA131.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate (CID 166517059) is ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CC(CNC(=O)OC(C)(C)C)OCC(F)(F)F)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is APBRMIDSOFGLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O7S/c1-6-32-16(29)15-14(8-9-25-15)28(17(36)27-19(31)33-7-2)11-13(34-12-21(22,23)24)10-26-18(30)35-20(3,4)5/h8-9,13,25H,6-7,10-12H2,1-5H3,(H,26,30)(H,27,31,36).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 540.56 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).