acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C27H22ClN3O4S2 — CID 16644025

IUPACacetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCC(=O)O.COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H18ClN3O2S2.C2H4O2/c1-31-18-13-11-17(12-14-18)29-24(23-22(26)19-9-5-6-10-21(19)33-23)27-28-25(29)32-15-20(30)16-7-3-2-4-8-16;1-2(3)4/h2-14H,15H2,1H3;1H3,(H,3,4)
InChIKeyUWIXMPVBPOBACV-UHFFFAOYSA-N
MW552.08 g/mol
LogP6.88
Rot. Bonds7

About acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 16644025) has the molecular formula C27H22ClN3O4S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Nameacetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID16644025
Molecular FormulaC27H22ClN3O4S2
Molecular Weight552.08 g/mol
Exact Mass551.07
IUPAC Nameacetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCC(=O)O.COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H18ClN3O2S2.C2H4O2/c1-31-18-13-11-17(12-14-18)29-24(23-22(26)19-9-5-6-10-21(19)33-23)27-28-25(29)32-15-20(30)16-7-3-2-4-8-16;1-2(3)4/h2-14H,15H2,1H3;1H3,(H,3,4)
InChIKeyUWIXMPVBPOBACV-UHFFFAOYSA-N
XLogP6.88
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2130725
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethanol
CID 16644023
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4750379
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1050172
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 172640667
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2045332

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 16644025) is acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CC(=O)O.COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is UWIXMPVBPOBACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S2.C2H4O2/c1-31-18-13-11-17(12-14-18)29-24(23-22(26)19-9-5-6-10-21(19)33-23)27-28-25(29)32-15-20(30)16-7-3-2-4-8-16;1-2(3)4/h2-14H,15H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 552.08 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 16644025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).