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

C21H21ClN2O2S — CID 11741746

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

2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 11741746) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
• PubChem CID: 11741746
• Molecular Formula: C21H21ClN2O2S
• Molecular Weight: 400.93 g/mol
• Exact Mass: 400.10
• IUPAC Name: 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
• SMILES: CC(C)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
• InChI: InChI=1S/C21H21ClN2O2S/c1-12(2)19-18-16(7-9-23-19)24-10-8-13(11-17(25)26)20(24)21(18)27-15-5-3-14(22)4-6-15/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,25,26)
• InChIKey: UZUFRBHACHDPRP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.93
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 11741746) is 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-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-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The canonical SMILES for 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is CC(C)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.

What is the InChIKey of 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The InChIKey is UZUFRBHACHDPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-12(2)19-18-16(7-9-23-19)24-10-8-13(11-17(25)26)20(24)21(18)27-15-5-3-14(22)4-6-15/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,25,26).

What are the key properties of 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 400.93 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 11741746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).