3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C19H15Cl3N2O4S — CID 2222533

IUPAC3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)CNC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c1
InChIInChI=1S/C19H15Cl3N2O4S/c1-27-10-3-4-13(28-2)12(7-10)24-15(25)8-23-19(26)18-17(22)16-11(21)5-9(20)6-14(16)29-18/h3-7H,8H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyGTLWTPDSUFRHEM-UHFFFAOYSA-N
MW473.77 g/mol
LogP5.25
Rot. Bonds6

About 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 2222533) has the molecular formula C19H15Cl3N2O4S and a molecular weight of 473.77 g/mol. Its IUPAC name is 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID2222533
Molecular FormulaC19H15Cl3N2O4S
Molecular Weight473.77 g/mol
Exact Mass471.98
IUPAC Name3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)CNC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c1
InChIInChI=1S/C19H15Cl3N2O4S/c1-27-10-3-4-13(28-2)12(7-10)24-15(25)8-23-19(26)18-17(22)16-11(21)5-9(20)6-14(16)29-18/h3-7H,8H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyGTLWTPDSUFRHEM-UHFFFAOYSA-N
XLogP5.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9215516
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-methylbenzamide
CID 3503389
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3,5-dimethoxybenzamide
CID 112998400
methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate
CID 112794771
ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate
CID 56558671
3-chloro-N-(5-chloro-2-methoxyphenyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225752
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2,5-dimethoxyanilino)acetamide
CID 109009482
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2489330
4-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]benzamide
CID 27253344
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-methoxybenzamide
CID 26582702
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 2222533) is 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is COc1ccc(OC)c(NC(=O)CNC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c1.
What is the InChIKey of 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GTLWTPDSUFRHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O4S/c1-27-10-3-4-13(28-2)12(7-10)24-15(25)8-23-19(26)18-17(22)16-11(21)5-9(20)6-14(16)29-18/h3-7H,8H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 473.77 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2222533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).