methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C22H21ClN2O2S2 — CID 19649674

IUPACmethyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCc2ccc(Cl)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H21ClN2O2S2/c1-14-18(16-6-4-3-5-7-16)19(21(26)27-2)20(29-14)25-22(28)24-13-12-15-8-10-17(23)11-9-15/h3-11H,12-13H2,1-2H3,(H2,24,25,28)
InChIKeyZIVFJPMKLZVFGK-UHFFFAOYSA-N
MW445.01 g/mol
LogP5.69
Rot. Bonds6

About methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19649674) has the molecular formula C22H21ClN2O2S2 and a molecular weight of 445.01 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19649674
Molecular FormulaC22H21ClN2O2S2
Molecular Weight445.01 g/mol
Exact Mass444.07
IUPAC Namemethyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCc2ccc(Cl)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H21ClN2O2S2/c1-14-18(16-6-4-3-5-7-16)19(21(26)27-2)20(29-14)25-22(28)24-13-12-15-8-10-17(23)11-9-15/h3-11H,12-13H2,1-2H3,(H2,24,25,28)
InChIKeyZIVFJPMKLZVFGK-UHFFFAOYSA-N
XLogP5.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650291
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649665
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19651805
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19649674) is methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)NCCc2ccc(Cl)cc2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is ZIVFJPMKLZVFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S2/c1-14-18(16-6-4-3-5-7-16)19(21(26)27-2)20(29-14)25-22(28)24-13-12-15-8-10-17(23)11-9-15/h3-11H,12-13H2,1-2H3,(H2,24,25,28).
What are the key properties of methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 445.01 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19649674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).