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

C27H25N3O3S2 — CID 11123989

IUPAC(1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-34-20-11-6-17(7-12-20)18-8-13-21(14-9-18)35-24-15-10-19(25(24)27(32)33)16-30-26(31)22-4-2-3-5-23(22)28-29-30/h2-9,11-14,19,24-25H,10,15-16H2,1H3,(H,32,33)/t19-,24-,25-/m0/s1
InChIKeyDAAIDRXNEKWJIQ-LQGLAIQGSA-N
MW503.65 g/mol
LogP5.45
Rot. Bonds7

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

(1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 11123989) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)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-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID11123989
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC Name(1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-34-20-11-6-17(7-12-20)18-8-13-21(14-9-18)35-24-15-10-19(25(24)27(32)33)16-30-26(31)22-4-2-3-5-23(22)28-29-30/h2-9,11-14,19,24-25H,10,15-16H2,1H3,(H,32,33)/t19-,24-,25-/m0/s1
InChIKeyDAAIDRXNEKWJIQ-LQGLAIQGSA-N
XLogP5.45
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.45
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-chlorophenyl)phenyl]sulfonyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 11135133
(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
2-[4-(4-Chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 18173180
2-[4-(3,4-Difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960592
2-[4-(3-Fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960595
2-[4-(4-Fluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960732
2-[4-(3,4-Difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960870
2-[4-(4-Fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961471
2-[4-(4-Fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961472

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)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-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 11123989) is (1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)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-methylsulfanylphenyl)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-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is CSc1ccc(-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-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is DAAIDRXNEKWJIQ-LQGLAIQGSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-34-20-11-6-17(7-12-20)18-8-13-21(14-9-18)35-24-15-10-19(25(24)27(32)33)16-30-26(31)22-4-2-3-5-23(22)28-29-30/h2-9,11-14,19,24-25H,10,15-16H2,1H3,(H,32,33)/t19-,24-,25-/m0/s1.
What are the key properties of (1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
(1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 503.65 g/mol, XLogP of 5.45, 7 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-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11123989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).