methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate

C18H17Cl2NO3S — CID 2167894

IUPACmethyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-17(10-18(17,19)20)16(23)21-14-13(15(22)24-2)9-12(25-14)8-11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyZEPJOGSVSWKVRU-KRWDZBQOSA-N
MW398.31 g/mol
LogP4.65
Rot. Bonds5

About methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate

methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate (PubChem CID 2167894) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate
PubChem CID2167894
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Namemethyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-17(10-18(17,19)20)16(23)21-14-13(15(22)24-2)9-12(25-14)8-11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyZEPJOGSVSWKVRU-KRWDZBQOSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate
CID 67077772
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19687959
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003
methyl 5-benzyl-2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19650287
ethyl 5-benzyl-2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]thiophene-3-carboxylate
CID 46094994
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-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate (CID 2167894) is methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@]1(C)CC1(Cl)Cl.
What is the InChIKey of methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate?
The InChIKey is ZEPJOGSVSWKVRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-17(10-18(17,19)20)16(23)21-14-13(15(22)24-2)9-12(25-14)8-11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate has a molecular weight of 398.31 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2167894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).