3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid

C25H23Cl2N7O3S — CID 123542158

IUPAC3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid
SMILESC=C(CC(=O)O)SC(=CC)c1nc(C2CCc3cc(-c4cc(Cl)ccc4N4C=NNN4)cc(=O)n32)[nH]c1Cl
InChIInChI=1S/C25H23Cl2N7O3S/c1-3-20(38-13(2)8-22(36)37)23-24(27)30-25(29-23)19-7-5-16-9-14(10-21(35)34(16)19)17-11-15(26)4-6-18(17)33-12-28-31-32-33/h3-4,6,9-12,19,31-32H,2,5,7-8H2,1H3,(H,29,30)(H,36,37)
InChIKeyVWXUVDPOKLCPCQ-UHFFFAOYSA-N
MW572.48 g/mol
LogP4.94
Rot. Bonds8

About 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid

3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid (PubChem CID 123542158) has the molecular formula C25H23Cl2N7O3S and a molecular weight of 572.48 g/mol. Its IUPAC name is 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid
PubChem CID123542158
Molecular FormulaC25H23Cl2N7O3S
Molecular Weight572.48 g/mol
Exact Mass571.10
IUPAC Name3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid
SMILESC=C(CC(=O)O)SC(=CC)c1nc(C2CCc3cc(-c4cc(Cl)ccc4N4C=NNN4)cc(=O)n32)[nH]c1Cl
InChIInChI=1S/C25H23Cl2N7O3S/c1-3-20(38-13(2)8-22(36)37)23-24(27)30-25(29-23)19-7-5-16-9-14(10-21(35)34(16)19)17-11-15(26)4-6-18(17)33-12-28-31-32-33/h3-4,6,9-12,19,31-32H,2,5,7-8H2,1H3,(H,29,30)(H,36,37)
InChIKeyVWXUVDPOKLCPCQ-UHFFFAOYSA-N
XLogP4.94
TPSA127.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid?
The IUPAC name of 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid (CID 123542158) is 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid.
What is the SMILES notation for 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid?
The canonical SMILES for 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid is C=C(CC(=O)O)SC(=CC)c1nc(C2CCc3cc(-c4cc(Cl)ccc4N4C=NNN4)cc(=O)n32)[nH]c1Cl.
What is the InChIKey of 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid?
The InChIKey is VWXUVDPOKLCPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O3S/c1-3-20(38-13(2)8-22(36)37)23-24(27)30-25(29-23)19-7-5-16-9-14(10-21(35)34(16)19)17-11-15(26)4-6-18(17)33-12-28-31-32-33/h3-4,6,9-12,19,31-32H,2,5,7-8H2,1H3,(H,29,30)(H,36,37).
What are the key properties of 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid?
3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid has a molecular weight of 572.48 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-chloro-2-[7-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]prop-1-enylsulfanyl]but-3-enoic acid is sourced from PubChem (CID 123542158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).