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

C27H28ClF2NO7S — CID 70165819

IUPAC2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1
InChIInChI=1S/C27H28ClF2NO7S/c1-3-36-12-13-38-27(35)19-11-6-5-10-18(19)26(34)31(25(33)16-8-7-9-17(29)14-16)23-22(28)20(39-24(23)30)15-21(32)37-4-2/h7-9,14H,3-6,10-13,15H2,1-2H3
InChIKeySTCOSZPAWIPEEH-UHFFFAOYSA-N
MW584.04 g/mol
LogP5.41
Rot. Bonds11

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

2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (PubChem CID 70165819) has the molecular formula C27H28ClF2NO7S and a molecular weight of 584.04 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
PubChem CID70165819
Molecular FormulaC27H28ClF2NO7S
Molecular Weight584.04 g/mol
Exact Mass583.12
IUPAC Name2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1
InChIInChI=1S/C27H28ClF2NO7S/c1-3-36-12-13-38-27(35)19-11-6-5-10-18(19)26(34)31(25(33)16-8-7-9-17(29)14-16)23-22(28)20(39-24(23)30)15-21(32)37-4-2/h7-9,14H,3-6,10-13,15H2,1-2H3
InChIKeySTCOSZPAWIPEEH-UHFFFAOYSA-N
XLogP5.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.04
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (CID 70165819) is 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is CCOCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OCC)c2Cl)CCCC1.
What is the InChIKey of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is STCOSZPAWIPEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2NO7S/c1-3-36-12-13-38-27(35)19-11-6-5-10-18(19)26(34)31(25(33)16-8-7-9-17(29)14-16)23-22(28)20(39-24(23)30)15-21(32)37-4-2/h7-9,14H,3-6,10-13,15H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 584.04 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70165819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).