3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide

C27H25Cl2N5OS — CID 17319041

IUPAC3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)c(C)c1
InChIInChI=1S/C27H25Cl2N5OS/c1-5-33(6-2)18-8-10-23(16(4)11-18)34-31-21-12-15(3)20(14-22(21)32-34)30-27(35)26-25(29)19-9-7-17(28)13-24(19)36-26/h7-14H,5-6H2,1-4H3,(H,30,35)
InChIKeyHHFORTYWEXURJS-UHFFFAOYSA-N
MW538.50 g/mol
LogP7.66
Rot. Bonds6

About 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide (PubChem CID 17319041) has the molecular formula C27H25Cl2N5OS and a molecular weight of 538.50 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide
PubChem CID17319041
Molecular FormulaC27H25Cl2N5OS
Molecular Weight538.50 g/mol
Exact Mass537.12
IUPAC Name3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)c(C)c1
InChIInChI=1S/C27H25Cl2N5OS/c1-5-33(6-2)18-8-10-23(16(4)11-18)34-31-21-12-15(3)20(14-22(21)32-34)30-27(35)26-25(29)19-9-7-17(28)13-24(19)36-26/h7-14H,5-6H2,1-4H3,(H,30,35)
InChIKeyHHFORTYWEXURJS-UHFFFAOYSA-N
XLogP7.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3417425
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
5-(2,3-dichlorophenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17319015
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 17316815
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 17111168
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
2-(2-chlorophenoxy)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17117401

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide (CID 17319041) is 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)c(C)c1.
What is the InChIKey of 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is HHFORTYWEXURJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5OS/c1-5-33(6-2)18-8-10-23(16(4)11-18)34-31-21-12-15(3)20(14-22(21)32-34)30-27(35)26-25(29)19-9-7-17(28)13-24(19)36-26/h7-14H,5-6H2,1-4H3,(H,30,35).
What are the key properties of 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 538.50 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17319041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).