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

C21H23ClFNO6S — CID 15906727

IUPACmethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCC(=O)N(C(=O)C1=C(C(=O)OC)CCCC1)c1cc(SCC(=O)OC)c(Cl)cc1F
InChIInChI=1S/C21H23ClFNO6S/c1-4-18(25)24(20(27)12-7-5-6-8-13(12)21(28)30-3)16-10-17(14(22)9-15(16)23)31-11-19(26)29-2/h9-10H,4-8,11H2,1-3H3
InChIKeyOERIKIPJSFNVGK-UHFFFAOYSA-N
MW471.93 g/mol
LogP4.06
Rot. Bonds7

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

methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906727) has the molecular formula C21H23ClFNO6S and a molecular weight of 471.93 g/mol. Its IUPAC name is methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
PubChem CID15906727
Molecular FormulaC21H23ClFNO6S
Molecular Weight471.93 g/mol
Exact Mass471.09
IUPAC Namemethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCC(=O)N(C(=O)C1=C(C(=O)OC)CCCC1)c1cc(SCC(=O)OC)c(Cl)cc1F
InChIInChI=1S/C21H23ClFNO6S/c1-4-18(25)24(20(27)12-7-5-6-8-13(12)21(28)30-3)16-10-17(14(22)9-15(16)23)31-11-19(26)29-2/h9-10H,4-8,11H2,1-3H3
InChIKeyOERIKIPJSFNVGK-UHFFFAOYSA-N
XLogP4.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (CID 15906727) is methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is CCC(=O)N(C(=O)C1=C(C(=O)OC)CCCC1)c1cc(SCC(=O)OC)c(Cl)cc1F.
What is the InChIKey of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The InChIKey is OERIKIPJSFNVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO6S/c1-4-18(25)24(20(27)12-7-5-6-8-13(12)21(28)30-3)16-10-17(14(22)9-15(16)23)31-11-19(26)29-2/h9-10H,4-8,11H2,1-3H3.
What are the key properties of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate has a molecular weight of 471.93 g/mol, XLogP of 4.06, 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]-propanoylcarbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).