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

C27H26N2OS2 — CID 139688394

IUPACN-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
SMILESCCCN(CC#Cc1ccccn1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIInChI=1S/C27H26N2OS2/c1-2-13-29(14-6-9-25-8-3-4-12-28-25)18-22-7-5-10-26(16-22)30-19-27-17-24(21-32-27)23-11-15-31-20-23/h3-5,7-8,10-12,15-17,20-21H,2,13-14,18-19H2,1H3
InChIKeyUXKDDIJVTCGVGI-UHFFFAOYSA-N
MW458.65 g/mol
LogP6.71
Rot. Bonds9

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

N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine (PubChem CID 139688394) has the molecular formula C27H26N2OS2 and a molecular weight of 458.65 g/mol. Its IUPAC name is N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
PubChem CID139688394
Molecular FormulaC27H26N2OS2
Molecular Weight458.65 g/mol
Exact Mass458.15
IUPAC NameN-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
SMILESCCCN(CC#Cc1ccccn1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
InChIInChI=1S/C27H26N2OS2/c1-2-13-29(14-6-9-25-8-3-4-12-28-25)18-22-7-5-10-26(16-22)30-19-27-17-24(21-32-27)23-11-15-31-20-23/h3-5,7-8,10-12,15-17,20-21H,2,13-14,18-19H2,1H3
InChIKeyUXKDDIJVTCGVGI-UHFFFAOYSA-N
XLogP6.71
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.71
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 N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine (CID 139688394) is N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine is CCCN(CC#Cc1ccccn1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1.
What is the InChIKey of N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The InChIKey is UXKDDIJVTCGVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2OS2/c1-2-13-29(14-6-9-25-8-3-4-12-28-25)18-22-7-5-10-26(16-22)30-19-27-17-24(21-32-27)23-11-15-31-20-23/h3-5,7-8,10-12,15-17,20-21H,2,13-14,18-19H2,1H3.
What are the key properties of N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 458.65 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-pyridin-2-yl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 139688394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).