methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate

C23H24N2O4S2 — CID 19680194

IUPACmethyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24N2O4S2/c1-27-19-10-9-16(12-20(19)28-2)14-24-23(30)25-21-18(22(26)29-3)13-17(31-21)11-15-7-5-4-6-8-15/h4-10,12-13H,11,14H2,1-3H3,(H2,24,25,30)
InChIKeyQTMRBYDDDUQUFL-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.63
Rot. Bonds8

About methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate

methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate (PubChem CID 19680194) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
PubChem CID19680194
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Namemethyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24N2O4S2/c1-27-19-10-9-16(12-20(19)28-2)14-24-23(30)25-21-18(22(26)29-3)13-17(31-21)11-15-7-5-4-6-8-15/h4-10,12-13H,11,14H2,1-3H3,(H2,24,25,30)
InChIKeyQTMRBYDDDUQUFL-UHFFFAOYSA-N
XLogP4.63
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036
methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 19677632
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19650287
methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680143
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-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
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-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate (CID 19680194) is methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The InChIKey is QTMRBYDDDUQUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-27-19-10-9-16(12-20(19)28-2)14-24-23(30)25-21-18(22(26)29-3)13-17(31-21)11-15-7-5-4-6-8-15/h4-10,12-13H,11,14H2,1-3H3,(H2,24,25,30).
What are the key properties of methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19680194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).