2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide

C27H30N4O4S — CID 123143094

About 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide

2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (PubChem CID 123143094) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
• PubChem CID: 123143094
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1)C(=O)NCC(O)CO
• InChI: InChI=1S/C27H30N4O4S/c28-16-22(27(34)30-17-24(33)18-32)15-25-5-6-26(36-25)21-2-1-20-14-23(4-3-19(20)13-21)29-7-8-31-9-11-35-12-10-31/h1-6,13-15,24,29,32-33H,7-12,17-18H2,(H,30,34)
• InChIKey: BCXZGVSWOAYWNU-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 117.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (CID 123143094) is 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1)C(=O)NCC(O)CO.

What is the InChIKey of 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?

The InChIKey is BCXZGVSWOAYWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c28-16-22(27(34)30-17-24(33)18-32)15-25-5-6-26(36-25)21-2-1-20-14-23(4-3-19(20)13-21)29-7-8-31-9-11-35-12-10-31/h1-6,13-15,24,29,32-33H,7-12,17-18H2,(H,30,34).

What are the key properties of 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?

2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide has a molecular weight of 506.63 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 123143094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).