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

C21H20Cl2N2O2S — CID 24765153

IUPAC2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESCC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIInChI=1S/C21H20Cl2N2O2S/c1-11(2)19-18-16(5-7-24-19)25-8-6-12(9-17(26)27)20(25)21(18)28-13-3-4-14(22)15(23)10-13/h3-5,7,10-12H,6,8-9H2,1-2H3,(H,26,27)/t12-/m0/s1
InChIKeyLUZBJNWFEDHIPR-LBPRGKRZSA-N
MW435.38 g/mol
LogP6.58
Rot. Bonds5

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

2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 24765153) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
PubChem CID24765153
Molecular FormulaC21H20Cl2N2O2S
Molecular Weight435.38 g/mol
Exact Mass434.06
IUPAC Name2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESCC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIInChI=1S/C21H20Cl2N2O2S/c1-11(2)19-18-16(5-7-24-19)25-8-6-12(9-17(26)27)20(25)21(18)28-13-3-4-14(22)15(23)10-13/h3-5,7,10-12H,6,8-9H2,1-2H3,(H,26,27)/t12-/m0/s1
InChIKeyLUZBJNWFEDHIPR-LBPRGKRZSA-N
XLogP6.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 24765153) is 2-[(6S)-5-(3,4-dichlorophenyl)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-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The InChIKey is LUZBJNWFEDHIPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-11(2)19-18-16(5-7-24-19)25-8-6-12(9-17(26)27)20(25)21(18)28-13-3-4-14(22)15(23)10-13/h3-5,7,10-12H,6,8-9H2,1-2H3,(H,26,27)/t12-/m0/s1.
What are the key properties of 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 435.38 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 24765153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).