5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine

C36H39N3S2 — CID 142201494

IUPAC5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine
SMILESCCCCN(CCC(C)C)c1ccc(-c2cc3ccccc3s2)cn1.Cc1ccc(-c2cc3ccccc3s2)cn1
InChIInChI=1S/C22H28N2S.C14H11NS/c1-4-5-13-24(14-12-17(2)3)22-11-10-19(16-23-22)21-15-18-8-6-7-9-20(18)25-21;1-10-6-7-12(9-15-10)14-8-11-4-2-3-5-13(11)16-14/h6-11,15-17H,4-5,12-14H2,1-3H3;2-9H,1H3
InChIKeyNJULXURTDZBWNE-UHFFFAOYSA-N
MW577.86 g/mol
LogP10.89
Rot. Bonds9

About 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine

5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine (PubChem CID 142201494) has the molecular formula C36H39N3S2 and a molecular weight of 577.86 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine
PubChem CID142201494
Molecular FormulaC36H39N3S2
Molecular Weight577.86 g/mol
Exact Mass577.26
IUPAC Name5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine
SMILESCCCCN(CCC(C)C)c1ccc(-c2cc3ccccc3s2)cn1.Cc1ccc(-c2cc3ccccc3s2)cn1
InChIInChI=1S/C22H28N2S.C14H11NS/c1-4-5-13-24(14-12-17(2)3)22-11-10-19(16-23-22)21-15-18-8-6-7-9-20(18)25-21;1-10-6-7-12(9-15-10)14-8-11-4-2-3-5-13(11)16-14/h6-11,15-17H,4-5,12-14H2,1-3H3;2-9H,1H3
InChIKeyNJULXURTDZBWNE-UHFFFAOYSA-N
XLogP10.89
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine?
The IUPAC name of 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine (CID 142201494) is 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine is CCCCN(CCC(C)C)c1ccc(-c2cc3ccccc3s2)cn1.Cc1ccc(-c2cc3ccccc3s2)cn1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine?
The InChIKey is NJULXURTDZBWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2S.C14H11NS/c1-4-5-13-24(14-12-17(2)3)22-11-10-19(16-23-22)21-15-18-8-6-7-9-20(18)25-21;1-10-6-7-12(9-15-10)14-8-11-4-2-3-5-13(11)16-14/h6-11,15-17H,4-5,12-14H2,1-3H3;2-9H,1H3.
What are the key properties of 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine?
5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine has a molecular weight of 577.86 g/mol, XLogP of 10.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-N-butyl-N-(3-methylbutyl)pyridin-2-amine;5-(1-benzothiophen-2-yl)-2-methylpyridine is sourced from PubChem (CID 142201494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).