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

C23H27ClFNO6S — CID 15906740

IUPACpropyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C23H27ClFNO6S/c1-5-10-32-23(30)16-9-7-6-8-15(16)21(28)26(14(3)27)19-12-20(17(24)11-18(19)25)33-13(2)22(29)31-4/h11-13H,5-10H2,1-4H3
InChIKeyXEYFMWALOFUPOJ-UHFFFAOYSA-N
MW499.99 g/mol
LogP4.84
Rot. Bonds8

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

propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906740) has the molecular formula C23H27ClFNO6S and a molecular weight of 499.99 g/mol. Its IUPAC name is propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906740
Molecular FormulaC23H27ClFNO6S
Molecular Weight499.99 g/mol
Exact Mass499.12
IUPAC Namepropyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C23H27ClFNO6S/c1-5-10-32-23(30)16-9-7-6-8-15(16)21(28)26(14(3)27)19-12-20(17(24)11-18(19)25)33-13(2)22(29)31-4/h11-13H,5-10H2,1-4H3
InChIKeyXEYFMWALOFUPOJ-UHFFFAOYSA-N
XLogP4.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.99
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 15906740) is propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is CCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is XEYFMWALOFUPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO6S/c1-5-10-32-23(30)16-9-7-6-8-15(16)21(28)26(14(3)27)19-12-20(17(24)11-18(19)25)33-13(2)22(29)31-4/h11-13H,5-10H2,1-4H3.
What are the key properties of propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
propyl 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 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).