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

C22H21ClN2O4S2 — CID 19676080

IUPACmethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C22H21ClN2O4S2/c1-27-18-12-19(28-2)17(11-16(18)23)24-22(30)25-20-15(21(26)29-3)10-14(31-20)9-13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H2,24,25,30)
InChIKeyGZHQHSOTHGAGOT-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.61
Rot. Bonds7

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

methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19676080) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID19676080
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Namemethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C22H21ClN2O4S2/c1-27-18-12-19(28-2)17(11-16(18)23)24-22(30)25-20-15(21(26)29-3)10-14(31-20)9-13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H2,24,25,30)
InChIKeyGZHQHSOTHGAGOT-UHFFFAOYSA-N
XLogP5.61
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.61
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

ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676081
methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 19677632
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
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-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
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-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate (CID 19676080) is methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is GZHQHSOTHGAGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-27-18-12-19(28-2)17(11-16(18)23)24-22(30)25-20-15(21(26)29-3)10-14(31-20)9-13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H2,24,25,30).
What are the key properties of methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19676080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).