methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate

C25H22ClF2NO6S — CID 15906729

IUPACmethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC)CCCC2)C(=O)c2cccc(F)c2)c(F)cc1Cl
InChIInChI=1S/C25H22ClF2NO6S/c1-34-22(30)13-36-21-12-20(19(28)11-18(21)26)29(23(31)14-6-5-7-15(27)10-14)24(32)16-8-3-4-9-17(16)25(33)35-2/h5-7,10-12H,3-4,8-9,13H2,1-2H3
InChIKeyHBXZFZLIYNGXST-UHFFFAOYSA-N
MW537.97 g/mol
LogP5.10
Rot. Bonds7

About methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate

methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906729) has the molecular formula C25H22ClF2NO6S and a molecular weight of 537.97 g/mol. Its IUPAC name is methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906729
Molecular FormulaC25H22ClF2NO6S
Molecular Weight537.97 g/mol
Exact Mass537.08
IUPAC Namemethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC)CCCC2)C(=O)c2cccc(F)c2)c(F)cc1Cl
InChIInChI=1S/C25H22ClF2NO6S/c1-34-22(30)13-36-21-12-20(19(28)11-18(21)26)29(23(31)14-6-5-7-15(27)10-14)24(32)16-8-3-4-9-17(16)25(33)35-2/h5-7,10-12H,3-4,8-9,13H2,1-2H3
InChIKeyHBXZFZLIYNGXST-UHFFFAOYSA-N
XLogP5.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (CID 15906729) is methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is COC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC)CCCC2)C(=O)c2cccc(F)c2)c(F)cc1Cl.
What is the InChIKey of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is HBXZFZLIYNGXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2NO6S/c1-34-22(30)13-36-21-12-20(19(28)11-18(21)26)29(23(31)14-6-5-7-15(27)10-14)24(32)16-8-3-4-9-17(16)25(33)35-2/h5-7,10-12H,3-4,8-9,13H2,1-2H3.
What are the key properties of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 537.97 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).