prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

C22H21ClFNO6S — CID 15906726

IUPACprop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC#CCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C22H21ClFNO6S/c1-4-9-31-22(29)15-8-6-5-7-14(15)21(28)25(13(2)26)18-11-19(16(23)10-17(18)24)32-12-20(27)30-3/h1,10-11H,5-9,12H2,2-3H3
InChIKeyQBLGBWJJXDNRFB-UHFFFAOYSA-N
MW481.93 g/mol
LogP3.67
Rot. Bonds7

About prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906726) has the molecular formula C22H21ClFNO6S and a molecular weight of 481.93 g/mol. Its IUPAC name is prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906726
Molecular FormulaC22H21ClFNO6S
Molecular Weight481.93 g/mol
Exact Mass481.08
IUPAC Nameprop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC#CCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C22H21ClFNO6S/c1-4-9-31-22(29)15-8-6-5-7-14(15)21(28)25(13(2)26)18-11-19(16(23)10-17(18)24)32-12-20(27)30-3/h1,10-11H,5-9,12H2,2-3H3
InChIKeyQBLGBWJJXDNRFB-UHFFFAOYSA-N
XLogP3.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13454495
Pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13454496
Cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13454500
Cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13921380
Prop-2-enyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13921384
N-(5-(4-Acetoxytetrahydrofuran-3-yloxycarbonylmethylthio)-4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydrophthalimide
CID 15789767
Methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906724
Propyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906725
Methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 15906727
Methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906728
Methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 15906729
2-Methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906730

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 15906726) is prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is C#CCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is QBLGBWJJXDNRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO6S/c1-4-9-31-22(29)15-8-6-5-7-14(15)21(28)25(13(2)26)18-11-19(16(23)10-17(18)24)32-12-20(27)30-3/h1,10-11H,5-9,12H2,2-3H3.
What are the key properties of prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 481.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).