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

C26H27ClFNO7S — CID 70164629

IUPAC2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)c2ccccc2)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1
InChIInChI=1S/C26H27ClFNO7S/c1-3-35-13-14-36-26(33)18-12-8-7-11-17(18)25(32)29(24(31)16-9-5-4-6-10-16)22-21(27)19(37-23(22)28)15-20(30)34-2/h4-6,9-10H,3,7-8,11-15H2,1-2H3
InChIKeyKKRKZFZQJBIRTC-UHFFFAOYSA-N
MW552.02 g/mol
LogP4.88
Rot. Bonds10

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

2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 70164629) has the molecular formula C26H27ClFNO7S and a molecular weight of 552.02 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID70164629
Molecular FormulaC26H27ClFNO7S
Molecular Weight552.02 g/mol
Exact Mass551.12
IUPAC Name2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)c2ccccc2)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1
InChIInChI=1S/C26H27ClFNO7S/c1-3-35-13-14-36-26(33)18-12-8-7-11-17(18)25(32)29(24(31)16-9-5-4-6-10-16)22-21(27)19(37-23(22)28)15-20(30)34-2/h4-6,9-10H,3,7-8,11-15H2,1-2H3
InChIKeyKKRKZFZQJBIRTC-UHFFFAOYSA-N
XLogP4.88
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.02
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70165819
ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70162916
ethoxymethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70165788
pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70165027
ethyl 2-[acetyl-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70165869
ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70163353
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 18328325
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328362
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 18979875
propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 54025196
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 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (CID 70164629) is 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is CCOCCOC(=O)C1=C(C(=O)N(C(=O)c2ccccc2)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1.
What is the InChIKey of 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is KKRKZFZQJBIRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFNO7S/c1-3-35-13-14-36-26(33)18-12-8-7-11-17(18)25(32)29(24(31)16-9-5-4-6-10-16)22-21(27)19(37-23(22)28)15-20(30)34-2/h4-6,9-10H,3,7-8,11-15H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 552.02 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70164629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).