3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C19H16Cl2N2O2S — CID 9120055

IUPAC3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C19H16Cl2N2O2S/c1-10-4-3-5-11(2)17(10)23-15(24)9-22-19(25)18-16(21)13-7-6-12(20)8-14(13)26-18/h3-8H,9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyUGHBSJZXFQBGKU-UHFFFAOYSA-N
MW407.32 g/mol
LogP5.19
Rot. Bonds4

About 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 9120055) has the molecular formula C19H16Cl2N2O2S and a molecular weight of 407.32 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID9120055
Molecular FormulaC19H16Cl2N2O2S
Molecular Weight407.32 g/mol
Exact Mass406.03
IUPAC Name3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C19H16Cl2N2O2S/c1-10-4-3-5-11(2)17(10)23-15(24)9-22-19(25)18-16(21)13-7-6-12(20)8-14(13)26-18/h3-8H,9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyUGHBSJZXFQBGKU-UHFFFAOYSA-N
XLogP5.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 27788256
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 29304330
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820
2-(2,4-dichlorophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 7676714
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
CID 65112198
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3,6-dichloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-benzothiophene-2-carboxamide
CID 112792900
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 9120055) is 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is Cc1cccc(C)c1NC(=O)CNC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UGHBSJZXFQBGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2S/c1-10-4-3-5-11(2)17(10)23-15(24)9-22-19(25)18-16(21)13-7-6-12(20)8-14(13)26-18/h3-8H,9H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 407.32 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9120055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).