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

C23H27ClFNO6S — CID 15906737

IUPACpropan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)C(C)Sc1cc(N(C(C)=O)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c(F)cc1Cl
InChIInChI=1S/C23H27ClFNO6S/c1-12(2)32-23(30)16-9-7-6-8-15(16)21(28)26(14(4)27)19-11-20(17(24)10-18(19)25)33-13(3)22(29)31-5/h10-13H,6-9H2,1-5H3
InChIKeyXCAULJFHMGJJGV-UHFFFAOYSA-N
MW499.99 g/mol
LogP4.83
Rot. Bonds7

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

propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906737) has the molecular formula C23H27ClFNO6S and a molecular weight of 499.99 g/mol. Its IUPAC name is propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906737
Molecular FormulaC23H27ClFNO6S
Molecular Weight499.99 g/mol
Exact Mass499.12
IUPAC Namepropan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)C(C)Sc1cc(N(C(C)=O)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c(F)cc1Cl
InChIInChI=1S/C23H27ClFNO6S/c1-12(2)32-23(30)16-9-7-6-8-15(16)21(28)26(14(4)27)19-11-20(17(24)10-18(19)25)33-13(3)22(29)31-5/h10-13H,6-9H2,1-5H3
InChIKeyXCAULJFHMGJJGV-UHFFFAOYSA-N
XLogP4.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.99
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 15906737) is propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is COC(=O)C(C)Sc1cc(N(C(C)=O)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is XCAULJFHMGJJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO6S/c1-12(2)32-23(30)16-9-7-6-8-15(16)21(28)26(14(4)27)19-11-20(17(24)10-18(19)25)33-13(3)22(29)31-5/h10-13H,6-9H2,1-5H3.
What are the key properties of propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 499.99 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).