methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate

C22H21FN2O2S2 — CID 19649767

IUPACmethyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2S2/c1-27-21(26)19-14-18(13-16-5-3-2-4-6-16)29-20(19)25-22(28)24-12-11-15-7-9-17(23)10-8-15/h2-10,14H,11-13H2,1H3,(H2,24,25,28)
InChIKeyAWVHHDKRZNPKSO-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.79
Rot. Bonds7

About methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate

methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate (PubChem CID 19649767) has the molecular formula C22H21FN2O2S2 and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
PubChem CID19649767
Molecular FormulaC22H21FN2O2S2
Molecular Weight428.55 g/mol
Exact Mass428.10
IUPAC Namemethyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2S2/c1-27-21(26)19-14-18(13-16-5-3-2-4-6-16)29-20(19)25-22(28)24-12-11-15-7-9-17(23)10-8-15/h2-10,14H,11-13H2,1H3,(H2,24,25,28)
InChIKeyAWVHHDKRZNPKSO-UHFFFAOYSA-N
XLogP4.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.79
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-benzyl-2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19650287
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19687959

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate (CID 19649767) is methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCc1ccc(F)cc1.
What is the InChIKey of methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate?
The InChIKey is AWVHHDKRZNPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S2/c1-27-21(26)19-14-18(13-16-5-3-2-4-6-16)29-20(19)25-22(28)24-12-11-15-7-9-17(23)10-8-15/h2-10,14H,11-13H2,1H3,(H2,24,25,28).
What are the key properties of methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19649767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).