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

C19H11Cl2N5OS2 — CID 4257373

IUPAC3,6-dichloro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1nnc2sc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nn12
InChIInChI=1S/C19H11Cl2N5OS2/c1-9-23-24-19-26(9)25-18(29-19)10-3-2-4-12(7-10)22-17(27)16-15(21)13-6-5-11(20)8-14(13)28-16/h2-8H,1H3,(H,22,27)
InChIKeyRDPYTCYVLULRSO-UHFFFAOYSA-N
MW460.37 g/mol
LogP5.94
Rot. Bonds3

About 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

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 (PubChem CID 4257373) has the molecular formula C19H11Cl2N5OS2 and a molecular weight of 460.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-dichloro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID4257373
Molecular FormulaC19H11Cl2N5OS2
Molecular Weight460.37 g/mol
Exact Mass458.98
IUPAC Name3,6-dichloro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1nnc2sc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nn12
InChIInChI=1S/C19H11Cl2N5OS2/c1-9-23-24-19-26(9)25-18(29-19)10-3-2-4-12(7-10)22-17(27)16-15(21)13-6-5-11(20)8-14(13)28-16/h2-8H,1H3,(H,22,27)
InChIKeyRDPYTCYVLULRSO-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-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 17099094
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
5-(2,5-dichlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 5141690
2-methoxy-3-methyl-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3612421
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
2-(2,4-dichlorophenoxy)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 5014969
2,2,2-trifluoro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17334942
3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4260752
(E)-3-(4-chlorophenyl)-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17109864
4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017641
3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5173058
5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3932323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2sc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nn12.
What is the InChIKey of 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?
The InChIKey is RDPYTCYVLULRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5OS2/c1-9-23-24-19-26(9)25-18(29-19)10-3-2-4-12(7-10)22-17(27)16-15(21)13-6-5-11(20)8-14(13)28-16/h2-8H,1H3,(H,22,27).
What are the key properties of 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?
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 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-[3-(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 4257373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).