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

C27H29N3O5S — CID 122682913

About (E)-2-cyano-3-[5-[6-(dimethylamino)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-(dimethylamino)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 122682913) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(dimethylamino)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-(dimethylamino)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: 122682913
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
• SMILES: C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N(C)C)ccc4c3)s2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H29N3O5S/c1-15-24(31)25(32)22(35-27(15)34)14-29-26(33)19(13-28)12-21-8-9-23(36-21)18-5-4-17-11-20(30(2)3)7-6-16(17)10-18/h4-12,15,22,24-25,27,31-32,34H,14H2,1-3H3,(H,29,33)/b19-12+/t15-,22-,24-,25-,27?/m1/s1
• InChIKey: BWVIKDZVLPTZCE-IPKTVSDRSA-N
• XLogP: 2.73
• TPSA: 126.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	2.73
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-(dimethylamino)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-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide (CID 122682913) is (E)-2-cyano-3-[5-[6-(dimethylamino)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-(dimethylamino)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-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide is C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N(C)C)ccc4c3)s2)[C@@H](O)[C@@H]1O.

What is the InChIKey of (E)-2-cyano-3-[5-[6-(dimethylamino)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 BWVIKDZVLPTZCE-IPKTVSDRSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-15-24(31)25(32)22(35-27(15)34)14-29-26(33)19(13-28)12-21-8-9-23(36-21)18-5-4-17-11-20(30(2)3)7-6-16(17)10-18/h4-12,15,22,24-25,27,31-32,34H,14H2,1-3H3,(H,29,33)/b19-12+/t15-,22-,24-,25-,27?/m1/s1.

What are the key properties of (E)-2-cyano-3-[5-[6-(dimethylamino)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-(dimethylamino)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 507.61 g/mol, XLogP of 2.73, 6 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-(dimethylamino)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 122682913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).