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

C26H26ClNO2S2 — CID 102478964

IUPAC(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H](CN(CCc3cccs3)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClNO2S2/c27-19-7-9-21(10-8-19)32-23-6-2-1-5-22(23)24-17-14-18(25(24)26(29)30)16-28(15-17)12-11-20-4-3-13-31-20/h1-10,13,17-18,24-25H,11-12,14-16H2,(H,29,30)/t17-,18+,24+,25-/m1/s1
InChIKeyRXWFLTWSKPQLMZ-BAYWULLTSA-N
MW484.09 g/mol
LogP6.53
Rot. Bonds7

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

(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 102478964) has the molecular formula C26H26ClNO2S2 and a molecular weight of 484.09 g/mol. Its IUPAC name is (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID102478964
Molecular FormulaC26H26ClNO2S2
Molecular Weight484.09 g/mol
Exact Mass483.11
IUPAC Name(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H](CN(CCc3cccs3)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClNO2S2/c27-19-7-9-21(10-8-19)32-23-6-2-1-5-22(23)24-17-14-18(25(24)26(29)30)16-28(15-17)12-11-20-4-3-13-31-20/h1-10,13,17-18,24-25H,11-12,14-16H2,(H,29,30)/t17-,18+,24+,25-/m1/s1
InChIKeyRXWFLTWSKPQLMZ-BAYWULLTSA-N
XLogP6.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.09
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid (CID 102478964) is (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-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-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@H](CN(CCc3cccs3)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is RXWFLTWSKPQLMZ-BAYWULLTSA-N. The full InChI is InChI=1S/C26H26ClNO2S2/c27-19-7-9-21(10-8-19)32-23-6-2-1-5-22(23)24-17-14-18(25(24)26(29)30)16-28(15-17)12-11-20-4-3-13-31-20/h1-10,13,17-18,24-25H,11-12,14-16H2,(H,29,30)/t17-,18+,24+,25-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 484.09 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-thiophen-2-ylethyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 102478964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).