N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide

C26H22ClN5O3S — CID 17335646

IUPACN-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5c([N+](=O)[O-])cccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C26H22ClN5O3S/c1-3-4-6-16-9-11-17(12-10-16)31-29-20-13-15(2)19(14-21(20)30-31)28-26(33)25-23(27)18-7-5-8-22(32(34)35)24(18)36-25/h5,7-14H,3-4,6H2,1-2H3,(H,28,33)
InChIKeySIRFJWKCBXFJCI-UHFFFAOYSA-N
MW520.01 g/mol
LogP7.10
Rot. Bonds7

About N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide

N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide (PubChem CID 17335646) has the molecular formula C26H22ClN5O3S and a molecular weight of 520.01 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
PubChem CID17335646
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC NameN-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5c([N+](=O)[O-])cccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C26H22ClN5O3S/c1-3-4-6-16-9-11-17(12-10-16)31-29-20-13-15(2)19(14-21(20)30-31)28-26(33)25-23(27)18-7-5-8-22(32(34)35)24(18)36-25/h5,7-14H,3-4,6H2,1-2H3,(H,28,33)
InChIKeySIRFJWKCBXFJCI-UHFFFAOYSA-N
XLogP7.10
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
CID 17098982
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 3425515
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide
CID 2067619
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334917
N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4527188
4-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 2233984
3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3417425
2-methyl-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 3966652
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975
4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide (CID 17335646) is N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide is CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5c([N+](=O)[O-])cccc5c4Cl)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is SIRFJWKCBXFJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-3-4-6-16-9-11-17(12-10-16)31-29-20-13-15(2)19(14-21(20)30-31)28-26(33)25-23(27)18-7-5-8-22(32(34)35)24(18)36-25/h5,7-14H,3-4,6H2,1-2H3,(H,28,33).
What are the key properties of N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide?
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 520.01 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17335646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).