3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide

C20H20Cl2N2OS — CID 43843612

IUPAC3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCC(c3ccccc3Cl)N(C)C)sc2c1
InChIInChI=1S/C20H20Cl2N2OS/c1-12-8-9-14-17(10-12)26-19(18(14)22)20(25)23-11-16(24(2)3)13-6-4-5-7-15(13)21/h4-10,16H,11H2,1-3H3,(H,23,25)
InChIKeyXEZNTQNNOULZOV-UHFFFAOYSA-N
MW407.37 g/mol
LogP5.55
Rot. Bonds5

About 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 43843612) has the molecular formula C20H20Cl2N2OS and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID43843612
Molecular FormulaC20H20Cl2N2OS
Molecular Weight407.37 g/mol
Exact Mass406.07
IUPAC Name3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCC(c3ccccc3Cl)N(C)C)sc2c1
InChIInChI=1S/C20H20Cl2N2OS/c1-12-8-9-14-17(10-12)26-19(18(14)22)20(25)23-11-16(24(2)3)13-6-4-5-7-15(13)21/h4-10,16H,11H2,1-3H3,(H,23,25)
InChIKeyXEZNTQNNOULZOV-UHFFFAOYSA-N
XLogP5.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-cyclopropyl-6-methyl-1-benzothiophene-2-carboxamide
CID 903260
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CID 129012089
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
N-(2-amino-2-oxoethyl)-3-chloro-6-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
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CID 9079896
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide
CID 56925104
3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide
CID 874448
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9111151
3-chloro-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 25163811

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 43843612) is 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NCC(c3ccccc3Cl)N(C)C)sc2c1.
What is the InChIKey of 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XEZNTQNNOULZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2OS/c1-12-8-9-14-17(10-12)26-19(18(14)22)20(25)23-11-16(24(2)3)13-6-4-5-7-15(13)21/h4-10,16H,11H2,1-3H3,(H,23,25).
What are the key properties of 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 407.37 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43843612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).