(1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

C27H22N4O3S — CID 11733573

IUPAC(1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H22N4O3S/c28-15-17-5-7-18(8-6-17)19-9-12-21(13-10-19)35-24-14-11-20(25(24)27(33)34)16-31-26(32)22-3-1-2-4-23(22)29-30-31/h1-10,12-13,20,24-25H,11,14,16H2,(H,33,34)/t20-,24-,25-/m0/s1
InChIKeyHIYYLOFJQXHPRU-OPXMRZJTSA-N
MW482.57 g/mol
LogP4.60
Rot. Bonds6

About (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

(1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 11733573) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID11733573
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name(1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H22N4O3S/c28-15-17-5-7-18(8-6-17)19-9-12-21(13-10-19)35-24-14-11-20(25(24)27(33)34)16-31-26(32)22-3-1-2-4-23(22)29-30-31/h1-10,12-13,20,24-25H,11,14,16H2,(H,33,34)/t20-,24-,25-/m0/s1
InChIKeyHIYYLOFJQXHPRU-OPXMRZJTSA-N
XLogP4.60
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,2R,5S)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 9870269
(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 9891814
(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10929404
(1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 11123989
(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 11135133
2-[4-(4-Chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 18173180
4-(8-Methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
CID 66825101
4-(4-Oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
CID 66825177
2-[2-Fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825206
4-(6-Methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
CID 66825238
2-[4-(3-Fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826365
2-[4-(4-Fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826547

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 11733573) is (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is HIYYLOFJQXHPRU-OPXMRZJTSA-N. The full InChI is InChI=1S/C27H22N4O3S/c28-15-17-5-7-18(8-6-17)19-9-12-21(13-10-19)35-24-14-11-20(25(24)27(33)34)16-31-26(32)22-3-1-2-4-23(22)29-30-31/h1-10,12-13,20,24-25H,11,14,16H2,(H,33,34)/t20-,24-,25-/m0/s1.
What are the key properties of (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
(1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 482.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11733573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).