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

C25H24ClF2NO7S — CID 70162916

IUPACethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1
InChIInChI=1S/C25H24ClF2NO7S/c1-3-35-13-36-25(33)17-10-5-4-9-16(17)24(32)29(23(31)14-7-6-8-15(27)11-14)21-20(26)18(37-22(21)28)12-19(30)34-2/h6-8,11H,3-5,9-10,12-13H2,1-2H3
InChIKeyVUJITJAPYJATBG-UHFFFAOYSA-N
MW555.98 g/mol
LogP4.98
Rot. Bonds9

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

ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (PubChem CID 70162916) has the molecular formula C25H24ClF2NO7S and a molecular weight of 555.98 g/mol. Its IUPAC name is ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
PubChem CID70162916
Molecular FormulaC25H24ClF2NO7S
Molecular Weight555.98 g/mol
Exact Mass555.09
IUPAC Nameethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1
InChIInChI=1S/C25H24ClF2NO7S/c1-3-35-13-36-25(33)17-10-5-4-9-16(17)24(32)29(23(31)14-7-6-8-15(27)11-14)21-20(26)18(37-22(21)28)12-19(30)34-2/h6-8,11H,3-5,9-10,12-13H2,1-2H3
InChIKeyVUJITJAPYJATBG-UHFFFAOYSA-N
XLogP4.98
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.98
LogP ≤ 54.98
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (CID 70162916) is ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is CCOCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2c(F)sc(CC(=O)OC)c2Cl)CCCC1.
What is the InChIKey of ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is VUJITJAPYJATBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2NO7S/c1-3-35-13-36-25(33)17-10-5-4-9-16(17)24(32)29(23(31)14-7-6-8-15(27)11-14)21-20(26)18(37-22(21)28)12-19(30)34-2/h6-8,11H,3-5,9-10,12-13H2,1-2H3.
What are the key properties of ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 555.98 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70162916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).