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

C21H14Cl2N6OS3 — CID 17315292

IUPAC3,6-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
SMILESCc1c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nn2c(C)nnc2s1
InChIInChI=1S/C21H14Cl2N6OS3/c1-9-12(19-28-29-10(2)26-27-21(29)33-19)4-3-5-14(9)24-20(31)25-18(30)17-16(23)13-7-6-11(22)8-15(13)32-17/h3-8H,1-2H3,(H2,24,25,30,31)
InChIKeyCRWPJAFQIYXHRP-UHFFFAOYSA-N
MW533.49 g/mol
LogP6.12
Rot. Bonds3

About 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

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 (PubChem CID 17315292) has the molecular formula C21H14Cl2N6OS3 and a molecular weight of 533.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-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
PubChem CID17315292
Molecular FormulaC21H14Cl2N6OS3
Molecular Weight533.49 g/mol
Exact Mass531.98
IUPAC Name3,6-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
SMILESCc1c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nn2c(C)nnc2s1
InChIInChI=1S/C21H14Cl2N6OS3/c1-9-12(19-28-29-10(2)26-27-21(29)33-19)4-3-5-14(9)24-20(31)25-18(30)17-16(23)13-7-6-11(22)8-15(13)32-17/h3-8H,1-2H3,(H2,24,25,30,31)
InChIKeyCRWPJAFQIYXHRP-UHFFFAOYSA-N
XLogP6.12
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17314437
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
3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3894000
3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 17314244
N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17103132
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
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
2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 17102937
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040
4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 17112175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nn2c(C)nnc2s1.
What is the InChIKey of 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?
The InChIKey is CRWPJAFQIYXHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6OS3/c1-9-12(19-28-29-10(2)26-27-21(29)33-19)4-3-5-14(9)24-20(31)25-18(30)17-16(23)13-7-6-11(22)8-15(13)32-17/h3-8H,1-2H3,(H2,24,25,30,31).
What are the key properties of 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?
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 has a molecular weight of 533.49 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17315292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).