3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide

C21H11Cl3N4OS — CID 3534292

IUPAC3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H11Cl3N4OS/c22-11-1-5-14(6-2-11)28-26-16-8-4-13(10-17(16)27-28)25-21(29)20-19(24)15-7-3-12(23)9-18(15)30-20/h1-10H,(H,25,29)
InChIKeyKOVOILGCAQOTQB-UHFFFAOYSA-N
MW473.77 g/mol
LogP6.85
Rot. Bonds3

About 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide (PubChem CID 3534292) has the molecular formula C21H11Cl3N4OS and a molecular weight of 473.77 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
PubChem CID3534292
Molecular FormulaC21H11Cl3N4OS
Molecular Weight473.77 g/mol
Exact Mass471.97
IUPAC Name3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H11Cl3N4OS/c22-11-1-5-14(6-2-11)28-26-16-8-4-13(10-17(16)27-28)25-21(29)20-19(24)15-7-3-12(23)9-18(15)30-20/h1-10H,(H,25,29)
InChIKeyKOVOILGCAQOTQB-UHFFFAOYSA-N
XLogP6.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4527188
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4667055
3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3417425
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
2,5-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219665
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
2,4-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095349
3,6-dichloro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 2032151
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3961481
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide (CID 3534292) is 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is KOVOILGCAQOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl3N4OS/c22-11-1-5-14(6-2-11)28-26-16-8-4-13(10-17(16)27-28)25-21(29)20-19(24)15-7-3-12(23)9-18(15)30-20/h1-10H,(H,25,29).
What are the key properties of 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 473.77 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3534292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).