ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate

C20H23ClFNO7S — CID 70165788

IUPACethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCOC(=O)C1=C(C(=O)N(C(C)=O)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1
InChIInChI=1S/C20H23ClFNO7S/c1-4-29-10-30-20(27)13-8-6-5-7-12(13)19(26)23(11(2)24)17-16(21)14(31-18(17)22)9-15(25)28-3/h4-10H2,1-3H3
InChIKeyVSGFILPACKEAQI-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.54
Rot. Bonds8

About ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate

ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 70165788) has the molecular formula C20H23ClFNO7S and a molecular weight of 475.92 g/mol. Its IUPAC name is ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID70165788
Molecular FormulaC20H23ClFNO7S
Molecular Weight475.92 g/mol
Exact Mass475.09
IUPAC Nameethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCOC(=O)C1=C(C(=O)N(C(C)=O)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1
InChIInChI=1S/C20H23ClFNO7S/c1-4-29-10-30-20(27)13-8-6-5-7-12(13)19(26)23(11(2)24)17-16(21)14(31-18(17)22)9-15(25)28-3/h4-10H2,1-3H3
InChIKeyVSGFILPACKEAQI-UHFFFAOYSA-N
XLogP3.54
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70162916
ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70163353
ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70165869
propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70164260
2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70164629
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70165819
methyl 2-[4-(6-carbamothioyl-4,5-dihydro-3H-pyridazin-2-yl)-3-chloro-5-fluorothiophen-2-yl]acetate
CID 88624200
methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate
CID 67942820
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 18979875
methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate
CID 54551622
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979847

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (CID 70165788) is ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is CCOCOC(=O)C1=C(C(=O)N(C(C)=O)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1.
What is the InChIKey of ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is VSGFILPACKEAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO7S/c1-4-29-10-30-20(27)13-8-6-5-7-12(13)19(26)23(11(2)24)17-16(21)14(31-18(17)22)9-15(25)28-3/h4-10H2,1-3H3.
What are the key properties of ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 475.92 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70165788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).