2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane

C25H32ClFN2O5S2 — CID 143374200

IUPAC2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane
SMILESC=C(/C=C\C(=C/C)Sc1c(C)c(CC(=O)O)c2ccc(F)c(Cl)n12)S(=O)(=O)N1CCOCC1.CCC
InChIInChI=1S/C22H24ClFN2O5S2.C3H8/c1-4-16(6-5-14(2)33(29,30)25-9-11-31-12-10-25)32-22-15(3)17(13-20(27)28)19-8-7-18(24)21(23)26(19)22;1-3-2/h4-8H,2,9-13H2,1,3H3,(H,27,28);3H2,1-2H3/b6-5-,16-4+;
InChIKeyVFNHSFKBHGREEP-FHHZMAOESA-N
MW559.13 g/mol
LogP5.81
Rot. Bonds8

About 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane

2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane (PubChem CID 143374200) has the molecular formula C25H32ClFN2O5S2 and a molecular weight of 559.13 g/mol. Its IUPAC name is 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane.

Molecular Properties

Compound Name2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane
PubChem CID143374200
Molecular FormulaC25H32ClFN2O5S2
Molecular Weight559.13 g/mol
Exact Mass558.14
IUPAC Name2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane
SMILESC=C(/C=C\C(=C/C)Sc1c(C)c(CC(=O)O)c2ccc(F)c(Cl)n12)S(=O)(=O)N1CCOCC1.CCC
InChIInChI=1S/C22H24ClFN2O5S2.C3H8/c1-4-16(6-5-14(2)33(29,30)25-9-11-31-12-10-25)32-22-15(3)17(13-20(27)28)19-8-7-18(24)21(23)26(19)22;1-3-2/h4-8H,2,9-13H2,1,3H3,(H,27,28);3H2,1-2H3/b6-5-,16-4+;
InChIKeyVFNHSFKBHGREEP-FHHZMAOESA-N
XLogP5.81
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.13
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 81452348
N-(5-chloro-2-methylphenyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46581514
N-benzyl-N-butan-2-yl-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 18190315
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316003
3-(4-chlorophenyl)-3-(morpholin-4-ylsulfonylamino)propanoic acid
CID 75405739
3-(4-chlorophenyl)-3-morpholin-4-ylbutanoic acid
CID 64528314
N-(2,6-diethylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2161635
(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanamine
CID 28716694
2-[(4-chlorophenyl)methylsulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16523782

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane?
The IUPAC name of 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane (CID 143374200) is 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane.
What is the SMILES notation for 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane?
The canonical SMILES for 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane is C=C(/C=C\C(=C/C)Sc1c(C)c(CC(=O)O)c2ccc(F)c(Cl)n12)S(=O)(=O)N1CCOCC1.CCC.
What is the InChIKey of 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane?
The InChIKey is VFNHSFKBHGREEP-FHHZMAOESA-N. The full InChI is InChI=1S/C22H24ClFN2O5S2.C3H8/c1-4-16(6-5-14(2)33(29,30)25-9-11-31-12-10-25)32-22-15(3)17(13-20(27)28)19-8-7-18(24)21(23)26(19)22;1-3-2/h4-8H,2,9-13H2,1,3H3,(H,27,28);3H2,1-2H3/b6-5-,16-4+;.
What are the key properties of 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane?
2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane has a molecular weight of 559.13 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane is sourced from PubChem (CID 143374200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).