3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide

C24H21ClN2O2S — CID 71115911

IUPAC3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)c(N(Cc2cccc(C)n2)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C24H21ClN2O2S/c1-15-11-12-18(29-3)13-20(15)27(14-17-8-6-7-16(2)26-17)24(28)23-22(25)19-9-4-5-10-21(19)30-23/h4-13H,14H2,1-3H3
InChIKeyMFKZRKWCYMYCNV-UHFFFAOYSA-N
MW436.96 g/mol
LogP6.42
Rot. Bonds5

About 3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71115911) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71115911
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)c(N(Cc2cccc(C)n2)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C24H21ClN2O2S/c1-15-11-12-18(29-3)13-20(15)27(14-17-8-6-7-16(2)26-17)24(28)23-22(25)19-9-4-5-10-21(19)30-23/h4-13H,14H2,1-3H3
InChIKeyMFKZRKWCYMYCNV-UHFFFAOYSA-N
XLogP6.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 56.42
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-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide (CID 71115911) is 3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(C)c(N(Cc2cccc(C)n2)C(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MFKZRKWCYMYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-15-11-12-18(29-3)13-20(15)27(14-17-8-6-7-16(2)26-17)24(28)23-22(25)19-9-4-5-10-21(19)30-23/h4-13H,14H2,1-3H3.
What are the key properties of 3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-(5-methoxy-2-methylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 436.96 g/mol, XLogP of 6.42, 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-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71115911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).