ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate

C11H11NO2S — CID 176760383

IUPACethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate
SMILES[C-]#[N+]c1csc(C2(C(=O)OCC)CC2)c1
InChIInChI=1S/C11H11NO2S/c1-3-14-10(13)11(4-5-11)9-6-8(12-2)7-15-9/h6-7H,3-5H2,1H3
InChIKeyQLEFOWIPPJKQSL-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.89
Rot. Bonds3

About ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate

ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate (PubChem CID 176760383) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate
PubChem CID176760383
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate
SMILES[C-]#[N+]c1csc(C2(C(=O)OCC)CC2)c1
InChIInChI=1S/C11H11NO2S/c1-3-14-10(13)11(4-5-11)9-6-8(12-2)7-15-9/h6-7H,3-5H2,1H3
InChIKeyQLEFOWIPPJKQSL-UHFFFAOYSA-N
XLogP2.89
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
CID 58538802
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
5-(1-methoxycarbonylcyclopropyl)thiophene-3-carboxylic acid
CID 90285447
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 105426487
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate
CID 57221839
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 1-(2-methyl-1,3-thiazol-4-yl)cyclopent-3-ene-1-carboxylate
CID 58654222
ethyl 1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171819
ethyl 3-amino-1-(3,5-dimethylphenyl)cyclobutane-1-carboxylate
CID 165493227

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate (CID 176760383) is ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate is [C-]#[N+]c1csc(C2(C(=O)OCC)CC2)c1.
What is the InChIKey of ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate?
The InChIKey is QLEFOWIPPJKQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-3-14-10(13)11(4-5-11)9-6-8(12-2)7-15-9/h6-7H,3-5H2,1H3.
What are the key properties of ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate?
ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-isocyanothiophen-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 176760383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).