methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

C19H23N3O4S3 — CID 19687959

IUPACmethyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H23N3O4S3/c1-26-18(23)16-13-15(12-14-6-4-3-5-7-14)28-17(16)20-19(27)21-8-10-22(11-9-21)29(2,24)25/h3-7,13H,8-12H2,1-2H3,(H,20,27)
InChIKeyQDYRCRYLMHLJKF-UHFFFAOYSA-N
MW453.61 g/mol
LogP2.40
Rot. Bonds5

About methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 19687959) has the molecular formula C19H23N3O4S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID19687959
Molecular FormulaC19H23N3O4S3
Molecular Weight453.61 g/mol
Exact Mass453.09
IUPAC Namemethyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H23N3O4S3/c1-26-18(23)16-13-15(12-14-6-4-3-5-7-14)28-17(16)20-19(27)21-8-10-22(11-9-21)29(2,24)25/h3-7,13H,8-12H2,1-2H3,(H,20,27)
InChIKeyQDYRCRYLMHLJKF-UHFFFAOYSA-N
XLogP2.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655411
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525290
methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654364
methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate
CID 19686790
methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680143
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate
CID 2167894
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (CID 19687959) is methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is QDYRCRYLMHLJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S3/c1-26-18(23)16-13-15(12-14-6-4-3-5-7-14)28-17(16)20-19(27)21-8-10-22(11-9-21)29(2,24)25/h3-7,13H,8-12H2,1-2H3,(H,20,27).
What are the key properties of methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19687959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).