2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C23H23ClFN5O2S2 — CID 19633908

IUPAC2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCCC1CCc2c(sc(NC(=O)CSc3nnc(COc4ccc(F)cc4Cl)n3C)c2C#N)C1
InChIInChI=1S/C23H23ClFN5O2S2/c1-3-13-4-6-15-16(10-26)22(34-19(15)8-13)27-21(31)12-33-23-29-28-20(30(23)2)11-32-18-7-5-14(25)9-17(18)24/h5,7,9,13H,3-4,6,8,11-12H2,1-2H3,(H,27,31)
InChIKeyXGJPLMRTUYJIOI-UHFFFAOYSA-N
MW520.06 g/mol
LogP5.37
Rot. Bonds8

About 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 19633908) has the molecular formula C23H23ClFN5O2S2 and a molecular weight of 520.06 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID19633908
Molecular FormulaC23H23ClFN5O2S2
Molecular Weight520.06 g/mol
Exact Mass519.10
IUPAC Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCCC1CCc2c(sc(NC(=O)CSc3nnc(COc4ccc(F)cc4Cl)n3C)c2C#N)C1
InChIInChI=1S/C23H23ClFN5O2S2/c1-3-13-4-6-15-16(10-26)22(34-19(15)8-13)27-21(31)12-33-23-29-28-20(30(23)2)11-32-18-7-5-14(25)9-17(18)24/h5,7,9,13H,3-4,6,8,11-12H2,1-2H3,(H,27,31)
InChIKeyXGJPLMRTUYJIOI-UHFFFAOYSA-N
XLogP5.37
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.06
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide with MolForge

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Related Compounds

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19633935
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635523
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19640870
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632945
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17267160
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19634324
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 19640751
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19631892
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165548
2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19732587
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19631905
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636896

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 19633908) is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CCC1CCc2c(sc(NC(=O)CSc3nnc(COc4ccc(F)cc4Cl)n3C)c2C#N)C1.
What is the InChIKey of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is XGJPLMRTUYJIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S2/c1-3-13-4-6-15-16(10-26)22(34-19(15)8-13)27-21(31)12-33-23-29-28-20(30(23)2)11-32-18-7-5-14(25)9-17(18)24/h5,7,9,13H,3-4,6,8,11-12H2,1-2H3,(H,27,31).
What are the key properties of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 520.06 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 19633908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).