3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide

C19H11Cl2N5OS2 — CID 17099094

IUPAC3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1nnc2sc(-c3ccccc3NC(=O)c3sc4cc(Cl)ccc4c3Cl)nn12
InChIInChI=1S/C19H11Cl2N5OS2/c1-9-23-24-19-26(9)25-18(29-19)11-4-2-3-5-13(11)22-17(27)16-15(21)12-7-6-10(20)8-14(12)28-16/h2-8H,1H3,(H,22,27)
InChIKeyXNIQKWDNQGCKAI-UHFFFAOYSA-N
MW460.37 g/mol
LogP5.94
Rot. Bonds3

About 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 17099094) has the molecular formula C19H11Cl2N5OS2 and a molecular weight of 460.37 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID17099094
Molecular FormulaC19H11Cl2N5OS2
Molecular Weight460.37 g/mol
Exact Mass458.98
IUPAC Name3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1nnc2sc(-c3ccccc3NC(=O)c3sc4cc(Cl)ccc4c3Cl)nn12
InChIInChI=1S/C19H11Cl2N5OS2/c1-9-23-24-19-26(9)25-18(29-19)11-4-2-3-5-13(11)22-17(27)16-15(21)12-7-6-10(20)8-14(12)28-16/h2-8H,1H3,(H,22,27)
InChIKeyXNIQKWDNQGCKAI-UHFFFAOYSA-N
XLogP5.94
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-dichloro-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17315292
3,6-dichloro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4257373
N-(2-aminophenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 91687360
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 2988650
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 6490684
2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 17103165
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17335796

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 17099094) is 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide is Cc1nnc2sc(-c3ccccc3NC(=O)c3sc4cc(Cl)ccc4c3Cl)nn12.
What is the InChIKey of 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XNIQKWDNQGCKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5OS2/c1-9-23-24-19-26(9)25-18(29-19)11-4-2-3-5-13(11)22-17(27)16-15(21)12-7-6-10(20)8-14(12)28-16/h2-8H,1H3,(H,22,27).
What are the key properties of 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 460.37 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17099094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).