ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

C22H25ClFNO6S — CID 15906739

IUPACethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C22H25ClFNO6S/c1-5-31-22(29)15-9-7-6-8-14(15)20(27)25(13(3)26)18-11-19(16(23)10-17(18)24)32-12(2)21(28)30-4/h10-12H,5-9H2,1-4H3
InChIKeyGRKNLKLOGNJNLT-UHFFFAOYSA-N
MW485.96 g/mol
LogP4.45
Rot. Bonds7

About ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906739) has the molecular formula C22H25ClFNO6S and a molecular weight of 485.96 g/mol. Its IUPAC name is ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906739
Molecular FormulaC22H25ClFNO6S
Molecular Weight485.96 g/mol
Exact Mass485.11
IUPAC Nameethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C22H25ClFNO6S/c1-5-31-22(29)15-9-7-6-8-14(15)20(27)25(13(3)26)18-11-19(16(23)10-17(18)24)32-12(2)21(28)30-4/h10-12H,5-9H2,1-4H3
InChIKeyGRKNLKLOGNJNLT-UHFFFAOYSA-N
XLogP4.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 15906739) is ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is GRKNLKLOGNJNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO6S/c1-5-31-22(29)15-9-7-6-8-14(15)20(27)25(13(3)26)18-11-19(16(23)10-17(18)24)32-12(2)21(28)30-4/h10-12H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 485.96 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).