(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

C28H22N2O6S2 — CID 46885577

About (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 46885577) has the molecular formula C28H22N2O6S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
• PubChem CID: 46885577
• Molecular Formula: C28H22N2O6S2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.09
• IUPAC Name: (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
• SMILES: O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C28H22N2O6S2/c31-24(29-38(33,34)25-9-4-16-37-25)13-12-21-7-3-8-23-26(21)30(27(32)28(23)35-14-15-36-28)18-19-10-11-20-5-1-2-6-22(20)17-19/h1-13,16-17H,14-15,18H2,(H,29,31)/b13-12+
• InChIKey: TVFUWQICEYGEHW-OUKQBFOZSA-N
• XLogP: 4.17
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?

The IUPAC name of (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 46885577) is (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

What is the SMILES notation for (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?

The canonical SMILES for (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cccs1.

What is the InChIKey of (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?

The InChIKey is TVFUWQICEYGEHW-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H22N2O6S2/c31-24(29-38(33,34)25-9-4-16-37-25)13-12-21-7-3-8-23-26(21)30(27(32)28(23)35-14-15-36-28)18-19-10-11-20-5-1-2-6-22(20)17-19/h1-13,16-17H,14-15,18H2,(H,29,31)/b13-12+.

What are the key properties of (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?

(E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 546.63 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 46885577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).