2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

C24H18Cl2N2O2S — CID 44591477

IUPAC2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESO=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(-c3ccccc3)nccc12
InChIInChI=1S/C24H18Cl2N2O2S/c25-17-7-6-16(13-18(17)26)31-24-21-19(28-11-9-15(23(24)28)12-20(29)30)8-10-27-22(21)14-4-2-1-3-5-14/h1-8,10,13,15H,9,11-12H2,(H,29,30)
InChIKeyFBPAMNUCEXQEIR-UHFFFAOYSA-N
MW469.39 g/mol
LogP7.12
Rot. Bonds5

About 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 44591477) has the molecular formula C24H18Cl2N2O2S and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
PubChem CID44591477
Molecular FormulaC24H18Cl2N2O2S
Molecular Weight469.39 g/mol
Exact Mass468.05
IUPAC Name2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESO=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(-c3ccccc3)nccc12
InChIInChI=1S/C24H18Cl2N2O2S/c25-17-7-6-16(13-18(17)26)31-24-21-19(28-11-9-15(23(24)28)12-20(29)30)8-10-27-22(21)14-4-2-1-3-5-14/h1-8,10,13,15H,9,11-12H2,(H,29,30)
InChIKeyFBPAMNUCEXQEIR-UHFFFAOYSA-N
XLogP7.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 44591477) is 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(-c3ccccc3)nccc12.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The InChIKey is FBPAMNUCEXQEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O2S/c25-17-7-6-16(13-18(17)26)31-24-21-19(28-11-9-15(23(24)28)12-20(29)30)8-10-27-22(21)14-4-2-1-3-5-14/h1-8,10,13,15H,9,11-12H2,(H,29,30).
What are the key properties of 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 469.39 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichlorophenyl)sulfanyl-4-phenyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 44591477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).