3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione

C18H11IO2S — CID 154732724

IUPAC3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione
SMILESO=C1C(=O)C(Cc2cc3ccccc3s2)c2ccc(I)cc21
InChIInChI=1S/C18H11IO2S/c19-11-5-6-13-14(8-11)17(20)18(21)15(13)9-12-7-10-3-1-2-4-16(10)22-12/h1-8,15H,9H2
InChIKeyCWBDSMSNJTZRSA-UHFFFAOYSA-N
MW418.26 g/mol
LogP4.60
Rot. Bonds2

About 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione

3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione (PubChem CID 154732724) has the molecular formula C18H11IO2S and a molecular weight of 418.26 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione
PubChem CID154732724
Molecular FormulaC18H11IO2S
Molecular Weight418.26 g/mol
Exact Mass417.95
IUPAC Name3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione
SMILESO=C1C(=O)C(Cc2cc3ccccc3s2)c2ccc(I)cc21
InChIInChI=1S/C18H11IO2S/c19-11-5-6-13-14(8-11)17(20)18(21)15(13)9-12-7-10-3-1-2-4-16(10)22-12/h1-8,15H,9H2
InChIKeyCWBDSMSNJTZRSA-UHFFFAOYSA-N
XLogP4.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione?
The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione (CID 154732724) is 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione is O=C1C(=O)C(Cc2cc3ccccc3s2)c2ccc(I)cc21.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione?
The InChIKey is CWBDSMSNJTZRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11IO2S/c19-11-5-6-13-14(8-11)17(20)18(21)15(13)9-12-7-10-3-1-2-4-16(10)22-12/h1-8,15H,9H2.
What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione?
3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione has a molecular weight of 418.26 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione is sourced from PubChem (CID 154732724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).