2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid

C24H21ClFNO6S — CID 18328287

IUPAC2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)O)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C24H21ClFNO6S/c1-33-21(28)13-34-20-12-19(18(26)11-17(20)25)27(22(29)14-7-3-2-4-8-14)23(30)15-9-5-6-10-16(15)24(31)32/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,31,32)
InChIKeyBCXJTPUHSLLQMO-UHFFFAOYSA-N
MW505.95 g/mol
LogP4.87
Rot. Bonds7

About 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid

2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 18328287) has the molecular formula C24H21ClFNO6S and a molecular weight of 505.95 g/mol. Its IUPAC name is 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID18328287
Molecular FormulaC24H21ClFNO6S
Molecular Weight505.95 g/mol
Exact Mass505.08
IUPAC Name2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)O)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C24H21ClFNO6S/c1-33-21(28)13-34-20-12-19(18(26)11-17(20)25)27(22(29)14-7-3-2-4-8-14)23(30)15-9-5-6-10-16(15)24(31)32/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,31,32)
InChIKeyBCXJTPUHSLLQMO-UHFFFAOYSA-N
XLogP4.87
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid with MolForge

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Related Compounds

propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 54025196
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 18328325
methyl 2-[2-chloro-4-fluoro-5-[(2-formylbenzoyl)-methylamino]phenyl]sulfanylacetate
CID 143033553
methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
CID 54335805
2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096774
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 18979875
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979847
propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 67644712
2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096764
methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 70165042
2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene
CID 18328197

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 18328287) is 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid is COC(=O)CSc1cc(N(C(=O)C2=C(C(=O)O)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl.
What is the InChIKey of 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is BCXJTPUHSLLQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO6S/c1-33-21(28)13-34-20-12-19(18(26)11-17(20)25)27(22(29)14-7-3-2-4-8-14)23(30)15-9-5-6-10-16(15)24(31)32/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,31,32).
What are the key properties of 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 505.95 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 18328287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).