2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid

C25H24ClFN2O7S — CID 18328218

IUPAC2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)CSc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl
InChIInChI=1S/C25H24ClFN2O7S/c1-35-22(30)13-37-21-9-20(19(27)8-18(21)26)29(12-14-7-15(11-28-10-14)25(34)36-2)23(31)16-5-3-4-6-17(16)24(32)33/h7-11H,3-6,12-13H2,1-2H3,(H,32,33)
InChIKeyHBAOTVUJLIKAEU-UHFFFAOYSA-N
MW550.99 g/mol
LogP4.41
Rot. Bonds9

About 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 18328218) has the molecular formula C25H24ClFN2O7S and a molecular weight of 550.99 g/mol. Its IUPAC name is 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID18328218
Molecular FormulaC25H24ClFN2O7S
Molecular Weight550.99 g/mol
Exact Mass550.10
IUPAC Name2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)CSc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl
InChIInChI=1S/C25H24ClFN2O7S/c1-35-22(30)13-37-21-9-20(19(27)8-18(21)26)29(12-14-7-15(11-28-10-14)25(34)36-2)23(31)16-5-3-4-6-17(16)24(32)33/h7-11H,3-6,12-13H2,1-2H3,(H,32,33)
InChIKeyHBAOTVUJLIKAEU-UHFFFAOYSA-N
XLogP4.41
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.99
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 18328218) is 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid is COC(=O)CSc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl.
What is the InChIKey of 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is HBAOTVUJLIKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O7S/c1-35-22(30)13-37-21-9-20(19(27)8-18(21)26)29(12-14-7-15(11-28-10-14)25(34)36-2)23(31)16-5-3-4-6-17(16)24(32)33/h7-11H,3-6,12-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 550.99 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-[(5-methoxycarbonyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 18328218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).