(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C23H20BrN3O4S — CID 6117503

About (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6117503) has the molecular formula C23H20BrN3O4S and a molecular weight of 514.40 g/mol. Its IUPAC name is (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 6117503
• Molecular Formula: C23H20BrN3O4S
• Molecular Weight: 514.40 g/mol
• Exact Mass: 513.04
• IUPAC Name: (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1
• InChI: InChI=1S/C23H20BrN3O4S/c1-30-17-10-6-15(7-11-17)8-13-20(28)25-23(32)27-26-21(29)14-31-19-12-9-16-4-2-3-5-18(16)22(19)24/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,32)/b13-8+
• InChIKey: AMVDQIVVXQMBBF-MDWZMJQESA-N
• XLogP: 3.72
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.40
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 6117503) is (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc3ccccc3c2Br)cc1.

What is the InChIKey of (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is AMVDQIVVXQMBBF-MDWZMJQESA-N. The full InChI is InChI=1S/C23H20BrN3O4S/c1-30-17-10-6-15(7-11-17)8-13-20(28)25-23(32)27-26-21(29)14-31-19-12-9-16-4-2-3-5-18(16)22(19)24/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,32)/b13-8+.

What are the key properties of (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?

(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 514.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6117503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).