methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate

C22H28N2O2S2 — CID 19650563

IUPACmethyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC1CCCCCCC1
InChIInChI=1S/C22H28N2O2S2/c1-26-21(25)19-15-18(14-16-10-6-5-7-11-16)28-20(19)24-22(27)23-17-12-8-3-2-4-9-13-17/h5-7,10-11,15,17H,2-4,8-9,12-14H2,1H3,(H2,23,24,27)
InChIKeyOFPPFKYSTGDFJX-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.52
Rot. Bonds5

About methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19650563) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19650563
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Namemethyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC1CCCCCCC1
InChIInChI=1S/C22H28N2O2S2/c1-26-21(25)19-15-18(14-16-10-6-5-7-11-16)28-20(19)24-22(27)23-17-12-8-3-2-4-9-13-17/h5-7,10-11,15,17H,2-4,8-9,12-14H2,1H3,(H2,23,24,27)
InChIKeyOFPPFKYSTGDFJX-UHFFFAOYSA-N
XLogP5.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003
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
methyl 5-benzyl-2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19650287
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 19677632

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate (CID 19650563) is methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC1CCCCCCC1.
What is the InChIKey of methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is OFPPFKYSTGDFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-26-21(25)19-15-18(14-16-10-6-5-7-11-16)28-20(19)24-22(27)23-17-12-8-3-2-4-9-13-17/h5-7,10-11,15,17H,2-4,8-9,12-14H2,1H3,(H2,23,24,27).
What are the key properties of methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 416.61 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19650563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).