5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine

C21H18N2OS — CID 155569435

IUPAC5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine
SMILESCOCc1cccc(-c2cc(-c3cc4ccccc4s3)cnc2N)c1
InChIInChI=1S/C21H18N2OS/c1-24-13-14-5-4-7-15(9-14)18-10-17(12-23-21(18)22)20-11-16-6-2-3-8-19(16)25-20/h2-12H,13H2,1H3,(H2,22,23)
InChIKeyJXNALUPAQQSMJO-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.36
Rot. Bonds4

About 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine

5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine (PubChem CID 155569435) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine
PubChem CID155569435
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine
SMILESCOCc1cccc(-c2cc(-c3cc4ccccc4s3)cnc2N)c1
InChIInChI=1S/C21H18N2OS/c1-24-13-14-5-4-7-15(9-14)18-10-17(12-23-21(18)22)20-11-16-6-2-3-8-19(16)25-20/h2-12H,13H2,1H3,(H2,22,23)
InChIKeyJXNALUPAQQSMJO-UHFFFAOYSA-N
XLogP5.36
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine?
The IUPAC name of 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine (CID 155569435) is 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine is COCc1cccc(-c2cc(-c3cc4ccccc4s3)cnc2N)c1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine?
The InChIKey is JXNALUPAQQSMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-24-13-14-5-4-7-15(9-14)18-10-17(12-23-21(18)22)20-11-16-6-2-3-8-19(16)25-20/h2-12H,13H2,1H3,(H2,22,23).
What are the key properties of 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine?
5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine has a molecular weight of 346.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 155569435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).