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

C19H17ClN2O4S2 — CID 11189801

IUPAC2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C19H17ClN2O4S2/c1-28(25,26)19-16-14(6-8-21-19)22-9-7-11(10-15(23)24)17(22)18(16)27-13-4-2-12(20)3-5-13/h2-6,8,11H,7,9-10H2,1H3,(H,23,24)
InChIKeyIVWATVUHMOYDJK-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.21
Rot. Bonds5

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

2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 11189801) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
PubChem CID11189801
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C19H17ClN2O4S2/c1-28(25,26)19-16-14(6-8-21-19)22-9-7-11(10-15(23)24)17(22)18(16)27-13-4-2-12(20)3-5-13/h2-6,8,11H,7,9-10H2,1H3,(H,23,24)
InChIKeyIVWATVUHMOYDJK-UHFFFAOYSA-N
XLogP4.21
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 11189801) is 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The InChIKey is IVWATVUHMOYDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c1-28(25,26)19-16-14(6-8-21-19)22-9-7-11(10-15(23)24)17(22)18(16)27-13-4-2-12(20)3-5-13/h2-6,8,11H,7,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 436.94 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)sulfanyl-4-methylsulfonyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 11189801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).