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

C20H18Cl2N2O2S — CID 44591513

IUPAC2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESCCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O
InChIInChI=1S/C20H18Cl2N2O2S/c1-2-15-18-16(5-7-23-15)24-8-6-11(9-17(25)26)19(24)20(18)27-12-3-4-13(21)14(22)10-12/h3-5,7,10-11H,2,6,8-9H2,1H3,(H,25,26)
InChIKeySGOBSURTJPVFGZ-UHFFFAOYSA-N
MW421.35 g/mol
LogP6.02
Rot. Bonds5

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

2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 44591513) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
PubChem CID44591513
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC Name2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESCCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O
InChIInChI=1S/C20H18Cl2N2O2S/c1-2-15-18-16(5-7-23-15)24-8-6-11(9-17(25)26)19(24)20(18)27-12-3-4-13(21)14(22)10-12/h3-5,7,10-11H,2,6,8-9H2,1H3,(H,25,26)
InChIKeySGOBSURTJPVFGZ-UHFFFAOYSA-N
XLogP6.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.02
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-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 44591513) is 2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-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-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is CCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The InChIKey is SGOBSURTJPVFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-2-15-18-16(5-7-23-15)24-8-6-11(9-17(25)26)19(24)20(18)27-12-3-4-13(21)14(22)10-12/h3-5,7,10-11H,2,6,8-9H2,1H3,(H,25,26).
What are the key properties of 2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
2-[5-(3,4-dichlorophenyl)sulfanyl-4-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 421.35 g/mol, XLogP of 6.02, 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-ethyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 44591513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).