3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide

C23H19ClN2O2S — CID 71116006

IUPAC3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)c(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H19ClN2O2S/c1-15-7-8-17(28-2)13-19(15)26(14-16-9-11-25-12-10-16)23(27)22-21(24)18-5-3-4-6-20(18)29-22/h3-13H,14H2,1-2H3
InChIKeyHOYYCYVHEJJNGS-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.11
Rot. Bonds5

About 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 71116006) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID71116006
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)c(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H19ClN2O2S/c1-15-7-8-17(28-2)13-19(15)26(14-16-9-11-25-12-10-16)23(27)22-21(24)18-5-3-4-6-20(18)29-22/h3-13H,14H2,1-2H3
InChIKeyHOYYCYVHEJJNGS-UHFFFAOYSA-N
XLogP6.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide (CID 71116006) is 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide is COc1ccc(C)c(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is HOYYCYVHEJJNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-15-7-8-17(28-2)13-19(15)26(14-16-9-11-25-12-10-16)23(27)22-21(24)18-5-3-4-6-20(18)29-22/h3-13H,14H2,1-2H3.
What are the key properties of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 422.94 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71116006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).