(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid

C24H21N3O3S2 — CID 70027772

IUPAC(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C24H21N3O3S2/c28-23-19-3-1-2-4-20(19)25-26-27(23)13-16-7-10-21(22(16)24(29)30)32-18-8-5-15(6-9-18)17-11-12-31-14-17/h1-6,8-9,11-12,14,16,21-22H,7,10,13H2,(H,29,30)/t16-,21-,22-/m1/s1
InChIKeyWYDYZRLWQXAKSP-NPFVIJTESA-N
MW463.58 g/mol
LogP4.79
Rot. Bonds6

About (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid

(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 70027772) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID70027772
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Name(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C24H21N3O3S2/c28-23-19-3-1-2-4-20(19)25-26-27(23)13-16-7-10-21(22(16)24(29)30)32-18-8-5-15(6-9-18)17-11-12-31-14-17/h1-6,8-9,11-12,14,16,21-22H,7,10,13H2,(H,29,30)/t16-,21-,22-/m1/s1
InChIKeyWYDYZRLWQXAKSP-NPFVIJTESA-N
XLogP4.79
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 70027772) is (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(-c2ccsc2)cc1.
What is the InChIKey of (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is WYDYZRLWQXAKSP-NPFVIJTESA-N. The full InChI is InChI=1S/C24H21N3O3S2/c28-23-19-3-1-2-4-20(19)25-26-27(23)13-16-7-10-21(22(16)24(29)30)32-18-8-5-15(6-9-18)17-11-12-31-14-17/h1-6,8-9,11-12,14,16,21-22H,7,10,13H2,(H,29,30)/t16-,21-,22-/m1/s1.
What are the key properties of (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid?
(1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 463.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-thiophen-3-ylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 70027772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).