ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate

C29H28N4O5S2 — CID 98397249

IUPACethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1ccc(OC)cc1
InChIInChI=1S/C29H28N4O5S2/c1-4-26(28(34)38-5-2)39-29-31-30-27(33(29)20-15-17-21(37-3)18-16-20)24-19-32(25-14-10-9-13-23(24)25)40(35,36)22-11-7-6-8-12-22/h6-19,26H,4-5H2,1-3H3/t26-/m1/s1
InChIKeyPGRBANZFYASWQZ-AREMUKBSSA-N
MW576.70 g/mol
LogP5.57
Rot. Bonds10

About ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 98397249) has the molecular formula C29H28N4O5S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID98397249
Molecular FormulaC29H28N4O5S2
Molecular Weight576.70 g/mol
Exact Mass576.15
IUPAC Nameethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1ccc(OC)cc1
InChIInChI=1S/C29H28N4O5S2/c1-4-26(28(34)38-5-2)39-29-31-30-27(33(29)20-15-17-21(37-3)18-16-20)24-19-32(25-14-10-9-13-23(24)25)40(35,36)22-11-7-6-8-12-22/h6-19,26H,4-5H2,1-3H3/t26-/m1/s1
InChIKeyPGRBANZFYASWQZ-AREMUKBSSA-N
XLogP5.57
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 71694964
1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole
CID 71694914
1-(benzenesulfonyl)-3-[5-[(2R)-butan-2-yl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]indole
CID 98371160
1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 71694966
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 71695075
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 71694978
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole
CID 71694947
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135890493
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 1156569
1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 66853930
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 98397249) is ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is PGRBANZFYASWQZ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H28N4O5S2/c1-4-26(28(34)38-5-2)39-29-31-30-27(33(29)20-15-17-21(37-3)18-16-20)24-19-32(25-14-10-9-13-23(24)25)40(35,36)22-11-7-6-8-12-22/h6-19,26H,4-5H2,1-3H3/t26-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 576.70 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 98397249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).