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

C20H19N3O2S2 — CID 19686003

IUPACmethyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ncccc1C
InChIInChI=1S/C20H19N3O2S2/c1-13-7-6-10-21-17(13)22-20(26)23-18-16(19(24)25-2)12-15(27-18)11-14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H2,21,22,23,26)
InChIKeyPSJHVHQTNJUGCW-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.64
Rot. Bonds5

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

methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19686003) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID19686003
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Namemethyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ncccc1C
InChIInChI=1S/C20H19N3O2S2/c1-13-7-6-10-21-17(13)22-20(26)23-18-16(19(24)25-2)12-15(27-18)11-14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H2,21,22,23,26)
InChIKeyPSJHVHQTNJUGCW-UHFFFAOYSA-N
XLogP4.64
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677280
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
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-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036
methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676080
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate (CID 19686003) is methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ncccc1C.
What is the InChIKey of methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is PSJHVHQTNJUGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-13-7-6-10-21-17(13)22-20(26)23-18-16(19(24)25-2)12-15(27-18)11-14-8-4-3-5-9-14/h3-10,12H,11H2,1-2H3,(H2,21,22,23,26).
What are the key properties of methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 397.53 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19686003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).