[2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate

C17H16Cl2O4S2 — CID 3281624

IUPAC[2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)OCC1C(COC(=O)Cc2cccs2)C1(Cl)Cl
InChIInChI=1S/C17H16Cl2O4S2/c18-17(19)13(9-22-15(20)7-11-3-1-5-24-11)14(17)10-23-16(21)8-12-4-2-6-25-12/h1-6,13-14H,7-10H2
InChIKeyHTNQQBOBBOACBS-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.10
Rot. Bonds8

About [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate

[2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate (PubChem CID 3281624) has the molecular formula C17H16Cl2O4S2 and a molecular weight of 419.35 g/mol. Its IUPAC name is [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate
PubChem CID3281624
Molecular FormulaC17H16Cl2O4S2
Molecular Weight419.35 g/mol
Exact Mass417.99
IUPAC Name[2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)OCC1C(COC(=O)Cc2cccs2)C1(Cl)Cl
InChIInChI=1S/C17H16Cl2O4S2/c18-17(19)13(9-22-15(20)7-11-3-1-5-24-11)14(17)10-23-16(21)8-12-4-2-6-25-12/h1-6,13-14H,7-10H2
InChIKeyHTNQQBOBBOACBS-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate with MolForge

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Related Compounds

ethyl 2-(thionin-2-yl)acetate
CID 174897632
decyl 2-thiophen-2-ylacetate
CID 566129
2-ethylsulfonylethyl 2-thiophen-2-ylacetate
CID 142757296
(2-hydroxyphenyl) 2-thiophen-2-ylacetate
CID 91700994
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
N'-(2-chloroacetyl)-2-thiophen-2-ylacetohydrazide
CID 57169097
1-(2,2,3,3-tetramethylcyclopropyl)-2-thiophen-2-ylethanone
CID 66476524
1-thiophen-2-ylpentane-2,4-dione
CID 154402079
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate
CID 6341393
(3-methylphenyl) 2-thiophen-2-ylacetate
CID 532771

Frequently Asked Questions

What is the IUPAC name of [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate?
The IUPAC name of [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate (CID 3281624) is [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate.
What is the SMILES notation for [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate?
The canonical SMILES for [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate is O=C(Cc1cccs1)OCC1C(COC(=O)Cc2cccs2)C1(Cl)Cl.
What is the InChIKey of [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate?
The InChIKey is HTNQQBOBBOACBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O4S2/c18-17(19)13(9-22-15(20)7-11-3-1-5-24-11)14(17)10-23-16(21)8-12-4-2-6-25-12/h1-6,13-14H,7-10H2.
What are the key properties of [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate?
[2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate has a molecular weight of 419.35 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dichloro-3-[(2-thiophen-2-ylacetyl)oxymethyl]cyclopropyl]methyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 3281624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).