3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine

C28H28N2OS2 — CID 139688412

IUPAC3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
SMILESCCCN(CC#Cc1ccc(C)cn1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIInChI=1S/C28H28N2OS2/c1-3-12-30(13-5-7-26-10-9-22(2)17-29-26)18-23-6-4-8-27(15-23)31-19-28-16-25(21-33-28)24-11-14-32-20-24/h4,6,8-11,14-17,20-21H,3,12-13,18-19H2,1-2H3
InChIKeyHAARTHHVDBPIKF-UHFFFAOYSA-N
MW472.68 g/mol
LogP7.02
Rot. Bonds9

About 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine

3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine (PubChem CID 139688412) has the molecular formula C28H28N2OS2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
PubChem CID139688412
Molecular FormulaC28H28N2OS2
Molecular Weight472.68 g/mol
Exact Mass472.16
IUPAC Name3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
SMILESCCCN(CC#Cc1ccc(C)cn1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIInChI=1S/C28H28N2OS2/c1-3-12-30(13-5-7-26-10-9-22(2)17-29-26)18-23-6-4-8-27(15-23)31-19-28-16-25(21-33-28)24-11-14-32-20-24/h4,6,8-11,14-17,20-21H,3,12-13,18-19H2,1-2H3
InChIKeyHAARTHHVDBPIKF-UHFFFAOYSA-N
XLogP7.02
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The IUPAC name of 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine (CID 139688412) is 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine is CCCN(CC#Cc1ccc(C)cn1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1.
What is the InChIKey of 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The InChIKey is HAARTHHVDBPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2OS2/c1-3-12-30(13-5-7-26-10-9-22(2)17-29-26)18-23-6-4-8-27(15-23)31-19-28-16-25(21-33-28)24-11-14-32-20-24/h4,6,8-11,14-17,20-21H,3,12-13,18-19H2,1-2H3.
What are the key properties of 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 472.68 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-pyridinyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 139688412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).