methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate

C24H24ClFN2O5S — CID 54335805

IUPACmethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(Cc2cccnc2)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C24H24ClFN2O5S/c1-32-22(29)14-34-21-11-20(19(26)10-18(21)25)28(13-15-6-5-9-27-12-15)23(30)16-7-3-4-8-17(16)24(31)33-2/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3
InChIKeyTVJOLTADXSJSBM-UHFFFAOYSA-N
MW506.98 g/mol
LogP4.72
Rot. Bonds8

About methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate

methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate (PubChem CID 54335805) has the molecular formula C24H24ClFN2O5S and a molecular weight of 506.98 g/mol. Its IUPAC name is methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
PubChem CID54335805
Molecular FormulaC24H24ClFN2O5S
Molecular Weight506.98 g/mol
Exact Mass506.11
IUPAC Namemethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(Cc2cccnc2)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C24H24ClFN2O5S/c1-32-22(29)14-34-21-11-20(19(26)10-18(21)25)28(13-15-6-5-9-27-12-15)23(30)16-7-3-4-8-17(16)24(31)33-2/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3
InChIKeyTVJOLTADXSJSBM-UHFFFAOYSA-N
XLogP4.72
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.98
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate with MolForge

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Related Compounds

2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
prop-2-enyl 2-[[2,4-dichloro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 54312211
methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 54141904
methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
CID 18328349
methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 54049347
2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979871
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979847
prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 54391544
methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55671008
methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
CID 54350135
methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate
CID 107194183
methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55669322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate (CID 54335805) is methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate is COC(=O)CSc1cc(N(Cc2cccnc2)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl.
What is the InChIKey of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is TVJOLTADXSJSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O5S/c1-32-22(29)14-34-21-11-20(19(26)10-18(21)25)28(13-15-6-5-9-27-12-15)23(30)16-7-3-4-8-17(16)24(31)33-2/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate?
methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 506.98 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 54335805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).