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

C26H35ClN4O6S — CID 166517049

IUPACethyl 3-[[4-chloro-3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(Cl)c(CNCC(=O)OC(C)(C)C)c1)c1c(C)c[nH]c1C(=O)OCC
InChIInChI=1S/C26H35ClN4O6S/c1-7-35-23(33)21-22(16(3)12-29-21)31(24(38)30-25(34)36-8-2)15-17-9-10-19(27)18(11-17)13-28-14-20(32)37-26(4,5)6/h9-12,28-29H,7-8,13-15H2,1-6H3,(H,30,34,38)
InChIKeyKFFALLHFVSIRQJ-UHFFFAOYSA-N
MW567.11 g/mol
LogP4.62
Rot. Bonds10

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

ethyl 3-[[4-chloro-3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 166517049) has the molecular formula C26H35ClN4O6S and a molecular weight of 567.11 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]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]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID166517049
Molecular FormulaC26H35ClN4O6S
Molecular Weight567.11 g/mol
Exact Mass566.20
IUPAC Nameethyl 3-[[4-chloro-3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(Cl)c(CNCC(=O)OC(C)(C)C)c1)c1c(C)c[nH]c1C(=O)OCC
InChIInChI=1S/C26H35ClN4O6S/c1-7-35-23(33)21-22(16(3)12-29-21)31(24(38)30-25(34)36-8-2)15-17-9-10-19(27)18(11-17)13-28-14-20(32)37-26(4,5)6/h9-12,28-29H,7-8,13-15H2,1-6H3,(H,30,34,38)
InChIKeyKFFALLHFVSIRQJ-UHFFFAOYSA-N
XLogP4.62
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.62
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]methyl]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]methyl]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]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate (CID 166517049) is ethyl 3-[[4-chloro-3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]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]methyl]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]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1ccc(Cl)c(CNCC(=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]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is KFFALLHFVSIRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O6S/c1-7-35-23(33)21-22(16(3)12-29-21)31(24(38)30-25(34)36-8-2)15-17-9-10-19(27)18(11-17)13-28-14-20(32)37-26(4,5)6/h9-12,28-29H,7-8,13-15H2,1-6H3,(H,30,34,38).
What are the key properties of ethyl 3-[[4-chloro-3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 567.11 g/mol, XLogP of 4.62, 10 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]methyl]phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).