methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate

C21H28N2O2S2 — CID 19650990

IUPACmethyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCCC(C)NC(=S)Nc1sc(Cc2ccccc2)cc1C(=O)OC
InChIInChI=1S/C21H28N2O2S2/c1-4-5-7-10-15(2)22-21(26)23-19-18(20(24)25-3)14-17(27-19)13-16-11-8-6-9-12-16/h6,8-9,11-12,14-15H,4-5,7,10,13H2,1-3H3,(H2,22,23,26)
InChIKeyCAMBBELWCZACID-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.38
Rot. Bonds9

About methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19650990) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19650990
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Namemethyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCCC(C)NC(=S)Nc1sc(Cc2ccccc2)cc1C(=O)OC
InChIInChI=1S/C21H28N2O2S2/c1-4-5-7-10-15(2)22-21(26)23-19-18(20(24)25-3)14-17(27-19)13-16-11-8-6-9-12-16/h6,8-9,11-12,14-15H,4-5,7,10,13H2,1-3H3,(H2,22,23,26)
InChIKeyCAMBBELWCZACID-UHFFFAOYSA-N
XLogP5.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19652444
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680143
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003
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-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate (CID 19650990) is methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate is CCCCCC(C)NC(=S)Nc1sc(Cc2ccccc2)cc1C(=O)OC.
What is the InChIKey of methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is CAMBBELWCZACID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-4-5-7-10-15(2)22-21(26)23-19-18(20(24)25-3)14-17(27-19)13-16-11-8-6-9-12-16/h6,8-9,11-12,14-15H,4-5,7,10,13H2,1-3H3,(H2,22,23,26).
What are the key properties of methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 404.60 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19650990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).