2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide

C21H20N4O3S2 — CID 19723352

IUPAC2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3csc4ccccc34)n2C)c(OC)c1
InChIInChI=1S/C21H20N4O3S2/c1-25-20(15-11-29-18-7-5-4-6-14(15)18)23-24-21(25)30-12-19(26)22-16-9-8-13(27-2)10-17(16)28-3/h4-11H,12H2,1-3H3,(H,22,26)
InChIKeyFABNKVFUDVBPMF-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.44
Rot. Bonds7

About 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide

2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 19723352) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID19723352
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3csc4ccccc34)n2C)c(OC)c1
InChIInChI=1S/C21H20N4O3S2/c1-25-20(15-11-29-18-7-5-4-6-14(15)18)23-24-21(25)30-12-19(26)22-16-9-8-13(27-2)10-17(16)28-3/h4-11H,12H2,1-3H3,(H,22,26)
InChIKeyFABNKVFUDVBPMF-UHFFFAOYSA-N
XLogP4.44
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 19723805
N-(2,4-dimethoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500679
N-(4-methoxy-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422401
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19723355
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19723346
methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19723314
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19721534
N-(2,4-dimethoxyphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451361
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19723315
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17388132
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19723393
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495296

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (CID 19723352) is 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3csc4ccccc34)n2C)c(OC)c1.
What is the InChIKey of 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is FABNKVFUDVBPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-25-20(15-11-29-18-7-5-4-6-14(15)18)23-24-21(25)30-12-19(26)22-16-9-8-13(27-2)10-17(16)28-3/h4-11H,12H2,1-3H3,(H,22,26).
What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 19723352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).