(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide

C29H33N3O5S — CID 122682891

About (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide (PubChem CID 122682891) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
• PubChem CID: 122682891
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
• SMILES: CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)s3)ccc2c1
• InChI: InChI=1S/C29H33N3O5S/c1-4-32(5-2)22-9-8-18-12-20(7-6-19(18)13-22)25-11-10-23(38-25)14-21(15-30)28(35)31-16-24-27(34)26(33)17(3)29(36)37-24/h6-14,17,24,26-27,29,33-34,36H,4-5,16H2,1-3H3,(H,31,35)/b21-14+/t17-,24-,26-,27-,29?/m1/s1
• InChIKey: CRAVQHVEDBDEQW-AFCCKPNVSA-N
• XLogP: 3.51
• TPSA: 126.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.51
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 (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide (CID 122682891) is (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide is CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)s3)ccc2c1.

What is the InChIKey of (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?

The InChIKey is CRAVQHVEDBDEQW-AFCCKPNVSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-4-32(5-2)22-9-8-18-12-20(7-6-19(18)13-22)25-11-10-23(38-25)14-21(15-30)28(35)31-16-24-27(34)26(33)17(3)29(36)37-24/h6-14,17,24,26-27,29,33-34,36H,4-5,16H2,1-3H3,(H,31,35)/b21-14+/t17-,24-,26-,27-,29?/m1/s1.

What are the key properties of (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?

(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide has a molecular weight of 535.67 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122682891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).