(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid

C23H24ClNO2S — CID 102478965

IUPAC(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESC=CCN1C[C@@H]2C[C@H](C1)[C@@H](c1ccccc1Sc1ccc(Cl)cc1)[C@@H]2C(=O)O
InChIInChI=1S/C23H24ClNO2S/c1-2-11-25-13-15-12-16(14-25)22(23(26)27)21(15)19-5-3-4-6-20(19)28-18-9-7-17(24)8-10-18/h2-10,15-16,21-22H,1,11-14H2,(H,26,27)/t15-,16+,21+,22-/m1/s1
InChIKeyJYNYPDZIDMVACK-LYZACZEUSA-N
MW413.97 g/mol
LogP5.41
Rot. Bonds6

About (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid

(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 102478965) has the molecular formula C23H24ClNO2S and a molecular weight of 413.97 g/mol. Its IUPAC name is (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID102478965
Molecular FormulaC23H24ClNO2S
Molecular Weight413.97 g/mol
Exact Mass413.12
IUPAC Name(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESC=CCN1C[C@@H]2C[C@H](C1)[C@@H](c1ccccc1Sc1ccc(Cl)cc1)[C@@H]2C(=O)O
InChIInChI=1S/C23H24ClNO2S/c1-2-11-25-13-15-12-16(14-25)22(23(26)27)21(15)19-5-3-4-6-20(19)28-18-9-7-17(24)8-10-18/h2-10,15-16,21-22H,1,11-14H2,(H,26,27)/t15-,16+,21+,22-/m1/s1
InChIKeyJYNYPDZIDMVACK-LYZACZEUSA-N
XLogP5.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid (CID 102478965) is (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid is C=CCN1C[C@@H]2C[C@H](C1)[C@@H](c1ccccc1Sc1ccc(Cl)cc1)[C@@H]2C(=O)O.
What is the InChIKey of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is JYNYPDZIDMVACK-LYZACZEUSA-N. The full InChI is InChI=1S/C23H24ClNO2S/c1-2-11-25-13-15-12-16(14-25)22(23(26)27)21(15)19-5-3-4-6-20(19)28-18-9-7-17(24)8-10-18/h2-10,15-16,21-22H,1,11-14H2,(H,26,27)/t15-,16+,21+,22-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 413.97 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-prop-2-enyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 102478965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).