3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide

C23H19ClN2OS — CID 71137000

IUPAC3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C23H19ClN2OS/c1-15-7-8-19(16(2)13-15)26(14-17-9-11-25-12-10-17)23(27)22-21(24)18-5-3-4-6-20(18)28-22/h3-13H,14H2,1-2H3
InChIKeyUNGVVQUYUDKUQV-UHFFFAOYSA-N
MW406.94 g/mol
LogP6.41
Rot. Bonds4

About 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 71137000) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID71137000
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)c(C)c1
InChIInChI=1S/C23H19ClN2OS/c1-15-7-8-19(16(2)13-15)26(14-17-9-11-25-12-10-17)23(27)22-21(24)18-5-3-4-6-20(18)28-22/h3-13H,14H2,1-2H3
InChIKeyUNGVVQUYUDKUQV-UHFFFAOYSA-N
XLogP6.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide (CID 71137000) is 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide is Cc1ccc(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)c(C)c1.
What is the InChIKey of 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is UNGVVQUYUDKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-15-7-8-19(16(2)13-15)26(14-17-9-11-25-12-10-17)23(27)22-21(24)18-5-3-4-6-20(18)28-22/h3-13H,14H2,1-2H3.
What are the key properties of 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71137000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).