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

C25H20Cl2N4OS — CID 4527188

IUPACN-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C25H20Cl2N4OS/c1-2-3-4-15-5-9-18(10-6-15)31-29-20-12-8-17(14-21(20)30-31)28-25(32)24-23(27)19-11-7-16(26)13-22(19)33-24/h5-14H,2-4H2,1H3,(H,28,32)
InChIKeyGPWVMLTZZCLQBX-UHFFFAOYSA-N
MW495.44 g/mol
LogP7.54
Rot. Bonds6

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

N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 4527188) has the molecular formula C25H20Cl2N4OS and a molecular weight of 495.44 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID4527188
Molecular FormulaC25H20Cl2N4OS
Molecular Weight495.44 g/mol
Exact Mass494.07
IUPAC NameN-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C25H20Cl2N4OS/c1-2-3-4-15-5-9-18(10-6-15)31-29-20-12-8-17(14-21(20)30-31)28-25(32)24-23(27)19-11-7-16(26)13-22(19)33-24/h5-14H,2-4H2,1H3,(H,28,32)
InChIKeyGPWVMLTZZCLQBX-UHFFFAOYSA-N
XLogP7.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4667055
3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3534292
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975
3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3417425
N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318936
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527
3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 17318934
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225588
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17335646
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
CID 4512212

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 4527188) is N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide is CCCCc1ccc(-n2nc3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is GPWVMLTZZCLQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4OS/c1-2-3-4-15-5-9-18(10-6-15)31-29-20-12-8-17(14-21(20)30-31)28-25(32)24-23(27)19-11-7-16(26)13-22(19)33-24/h5-14H,2-4H2,1H3,(H,28,32).
What are the key properties of N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 495.44 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4527188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).