5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine

C19H21N3OS — CID 172582556

IUPAC5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine
SMILESC/N=C/c1cc(-c2ccc3cc(CCCOC)sc3c2)cnc1N
InChIInChI=1S/C19H21N3OS/c1-21-11-16-8-15(12-22-19(16)20)13-5-6-14-9-17(4-3-7-23-2)24-18(14)10-13/h5-6,8-12H,3-4,7H2,1-2H3,(H2,20,22)/b21-11+
InChIKeyJKWCPMPZWRVSDH-SRZZPIQSSA-N
MW339.46 g/mol
LogP4.17
Rot. Bonds6

About 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine

5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine (PubChem CID 172582556) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine
PubChem CID172582556
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine
SMILESC/N=C/c1cc(-c2ccc3cc(CCCOC)sc3c2)cnc1N
InChIInChI=1S/C19H21N3OS/c1-21-11-16-8-15(12-22-19(16)20)13-5-6-14-9-17(4-3-7-23-2)24-18(14)10-13/h5-6,8-12H,3-4,7H2,1-2H3,(H2,20,22)/b21-11+
InChIKeyJKWCPMPZWRVSDH-SRZZPIQSSA-N
XLogP4.17
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine?
The IUPAC name of 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine (CID 172582556) is 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine?
The canonical SMILES for 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine is C/N=C/c1cc(-c2ccc3cc(CCCOC)sc3c2)cnc1N.
What is the InChIKey of 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine?
The InChIKey is JKWCPMPZWRVSDH-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-21-11-16-8-15(12-22-19(16)20)13-5-6-14-9-17(4-3-7-23-2)24-18(14)10-13/h5-6,8-12H,3-4,7H2,1-2H3,(H2,20,22)/b21-11+.
What are the key properties of 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine?
5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine has a molecular weight of 339.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine is sourced from PubChem (CID 172582556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).