N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C36H29N3O5S — CID 19714725

About N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19714725) has the molecular formula C36H29N3O5S and a molecular weight of 615.71 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19714725
• Molecular Formula: C36H29N3O5S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.18
• IUPAC Name: N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)cc1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H29N3O5S/c40-34(37-28-15-18-32-33(22-28)44-20-19-43-32)23-45-29-16-13-27(14-17-29)38-36(42)31(39-35(41)25-8-2-1-3-9-25)21-26-11-6-10-24-7-4-5-12-30(24)26/h1-18,21-22H,19-20,23H2,(H,37,40)(H,38,42)(H,39,41)/b31-21-
• InChIKey: IJSHELLEALXRRW-YQYKVWLJSA-N
• XLogP: 6.75
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19714725) is N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)cc1)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IJSHELLEALXRRW-YQYKVWLJSA-N. The full InChI is InChI=1S/C36H29N3O5S/c40-34(37-28-15-18-32-33(22-28)44-20-19-43-32)23-45-29-16-13-27(14-17-29)38-36(42)31(39-35(41)25-8-2-1-3-9-25)21-26-11-6-10-24-7-4-5-12-30(24)26/h1-18,21-22H,19-20,23H2,(H,37,40)(H,38,42)(H,39,41)/b31-21-.

What are the key properties of N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 615.71 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).