ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate

C25H33ClN4O6S — CID 166517090

IUPACethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(Cl)c(NCC(=O)OC(C)(C)C)c1)c1c(C)c[nH]c1C(=O)OCC
InChIInChI=1S/C25H33ClN4O6S/c1-7-34-22(32)20-21(15(3)12-28-20)30(23(37)29-24(33)35-8-2)14-16-9-10-17(26)18(11-16)27-13-19(31)36-25(4,5)6/h9-12,27-28H,7-8,13-14H2,1-6H3,(H,29,33,37)
InChIKeyKKTDKYWNMDWZCK-UHFFFAOYSA-N
MW553.08 g/mol
LogP4.94
Rot. Bonds9

About ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate

ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 166517090) has the molecular formula C25H33ClN4O6S and a molecular weight of 553.08 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID166517090
Molecular FormulaC25H33ClN4O6S
Molecular Weight553.08 g/mol
Exact Mass552.18
IUPAC Nameethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(Cl)c(NCC(=O)OC(C)(C)C)c1)c1c(C)c[nH]c1C(=O)OCC
InChIInChI=1S/C25H33ClN4O6S/c1-7-34-22(32)20-21(15(3)12-28-20)30(23(37)29-24(33)35-8-2)14-16-9-10-17(26)18(11-16)27-13-19(31)36-25(4,5)6/h9-12,27-28H,7-8,13-14H2,1-6H3,(H,29,33,37)
InChIKeyKKTDKYWNMDWZCK-UHFFFAOYSA-N
XLogP4.94
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.08
LogP ≤ 54.94
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'}

Analyze ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate (CID 166517090) is ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1ccc(Cl)c(NCC(=O)OC(C)(C)C)c1)c1c(C)c[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is KKTDKYWNMDWZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O6S/c1-7-34-22(32)20-21(15(3)12-28-20)30(23(37)29-24(33)35-8-2)14-16-9-10-17(26)18(11-16)27-13-19(31)36-25(4,5)6/h9-12,27-28H,7-8,13-14H2,1-6H3,(H,29,33,37).
What are the key properties of ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 553.08 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).