methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate

C27H22N2O4S2 — CID 19677632

IUPACmethyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc2oc3ccccc3c2cc1OC
InChIInChI=1S/C27H22N2O4S2/c1-31-24-14-19-18-10-6-7-11-22(18)33-23(19)15-21(24)28-27(34)29-25-20(26(30)32-2)13-17(35-25)12-16-8-4-3-5-9-16/h3-11,13-15H,12H2,1-2H3,(H2,28,29,34)
InChIKeyWTTUJWHEJPRWRJ-UHFFFAOYSA-N
MW502.62 g/mol
LogP6.84
Rot. Bonds6

About methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate

methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19677632) has the molecular formula C27H22N2O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID19677632
Molecular FormulaC27H22N2O4S2
Molecular Weight502.62 g/mol
Exact Mass502.10
IUPAC Namemethyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc2oc3ccccc3c2cc1OC
InChIInChI=1S/C27H22N2O4S2/c1-31-24-14-19-18-10-6-7-11-22(18)33-23(19)15-21(24)28-27(34)29-25-20(26(30)32-2)13-17(35-25)12-16-8-4-3-5-9-16/h3-11,13-15H,12H2,1-2H3,(H2,28,29,34)
InChIKeyWTTUJWHEJPRWRJ-UHFFFAOYSA-N
XLogP6.84
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.84
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 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676080
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676081
1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea
CID 17267872
1-(2-methoxydibenzofuran-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 23823921
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
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
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
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-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate (CID 19677632) is methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc2oc3ccccc3c2cc1OC.
What is the InChIKey of methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is WTTUJWHEJPRWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S2/c1-31-24-14-19-18-10-6-7-11-22(18)33-23(19)15-21(24)28-27(34)29-25-20(26(30)32-2)13-17(35-25)12-16-8-4-3-5-9-16/h3-11,13-15H,12H2,1-2H3,(H2,28,29,34).
What are the key properties of methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19677632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).