N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide

C35H38N4O5S — CID 71819014

About N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide

N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide (PubChem CID 71819014) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide.

Molecular Properties

• Compound Name: N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide
• PubChem CID: 71819014
• Molecular Formula: C35H38N4O5S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.26
• IUPAC Name: N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide
• SMILES: O=C(CCNCCCN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
• InChI: InChI=1S/C35H38N4O5S/c40-29-23-32(39-17-21-43-22-18-39)44-34-24(6-3-7-26(29)34)25-9-10-28(33-27-5-1-2-8-30(27)45-35(25)33)37-31(41)11-13-36-12-4-14-38-15-19-42-20-16-38/h1-3,5-10,23,36H,4,11-22H2,(H,37,41)
• InChIKey: WJFSDFGKTJQREP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide?

The IUPAC name of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide (CID 71819014) is N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide.

What is the SMILES notation for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide?

The canonical SMILES for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide is O=C(CCNCCCN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.

What is the InChIKey of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide?

The InChIKey is WJFSDFGKTJQREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5S/c40-29-23-32(39-17-21-43-22-18-39)44-34-24(6-3-7-26(29)34)25-9-10-28(33-27-5-1-2-8-30(27)45-35(25)33)37-31(41)11-13-36-12-4-14-38-15-19-42-20-16-38/h1-3,5-10,23,36H,4,11-22H2,(H,37,41).

What are the key properties of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide?

N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide has a molecular weight of 626.78 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide is sourced from PubChem (CID 71819014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).