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

C28H26N2O3S2 — CID 139688396

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

3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine (PubChem CID 139688396) has the molecular formula C28H26N2O3S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

• Compound Name: 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
• PubChem CID: 139688396
• Molecular Formula: C28H26N2O3S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.14
• IUPAC Name: 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
• SMILES: CCCN(CC#Cc1ccccc1[N+](=O)[O-])Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
• InChI: InChI=1S/C28H26N2O3S2/c1-2-13-29(14-6-9-23-8-3-4-11-28(23)30(31)32)18-22-7-5-10-26(16-22)33-19-27-17-25(21-35-27)24-12-15-34-20-24/h3-5,7-8,10-12,15-17,20-21H,2,13-14,18-19H2,1H3
• InChIKey: NFYSYUBYRFPPKZ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 55.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?

The IUPAC name of 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine (CID 139688396) is 3-(2-nitrophenyl)-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-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?

The canonical SMILES for 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine is CCCN(CC#Cc1ccccc1[N+](=O)[O-])Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1.

What is the InChIKey of 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?

The InChIKey is NFYSYUBYRFPPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S2/c1-2-13-29(14-6-9-23-8-3-4-11-28(23)30(31)32)18-22-7-5-10-26(16-22)33-19-27-17-25(21-35-27)24-12-15-34-20-24/h3-5,7-8,10-12,15-17,20-21H,2,13-14,18-19H2,1H3.

What are the key properties of 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?

3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 502.66 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 139688396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).