ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate

C21H24Cl2FNO7S — CID 70163353

IUPACethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1
InChIInChI=1S/C21H24Cl2FNO7S/c1-3-30-11-32-21(29)13-8-6-5-7-12(13)20(28)25(15(26)10-22)18-17(23)14(33-19(18)24)9-16(27)31-4-2/h3-11H2,1-2H3
InChIKeyJDPNZFDEAYLBAH-UHFFFAOYSA-N
MW524.39 g/mol
LogP4.15
Rot. Bonds10

About ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate

ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 70163353) has the molecular formula C21H24Cl2FNO7S and a molecular weight of 524.39 g/mol. Its IUPAC name is ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID70163353
Molecular FormulaC21H24Cl2FNO7S
Molecular Weight524.39 g/mol
Exact Mass523.06
IUPAC Nameethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1
InChIInChI=1S/C21H24Cl2FNO7S/c1-3-30-11-32-21(29)13-8-6-5-7-12(13)20(28)25(15(26)10-22)18-17(23)14(33-19(18)24)9-16(27)31-4-2/h3-11H2,1-2H3
InChIKeyJDPNZFDEAYLBAH-UHFFFAOYSA-N
XLogP4.15
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (CID 70163353) is ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is CCOCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1.
What is the InChIKey of ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is JDPNZFDEAYLBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FNO7S/c1-3-30-11-32-21(29)13-8-6-5-7-12(13)20(28)25(15(26)10-22)18-17(23)14(33-19(18)24)9-16(27)31-4-2/h3-11H2,1-2H3.
What are the key properties of ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 524.39 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70163353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).