(1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde

C16H13BrO2S — CID 101375199

IUPAC(1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde
SMILESO=C[C@@H]1Cc2ccccc2[C@H]1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H13BrO2S/c17-16-6-5-15(20-16)14(19)8-13-11(9-18)7-10-3-1-2-4-12(10)13/h1-6,9,11,13H,7-8H2/t11-,13-/m0/s1
InChIKeyDMMXWATYHKGSRN-AAEUAGOBSA-N
MW349.25 g/mol
LogP4.24
Rot. Bonds4

About (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde

(1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde (PubChem CID 101375199) has the molecular formula C16H13BrO2S and a molecular weight of 349.25 g/mol. Its IUPAC name is (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde
PubChem CID101375199
Molecular FormulaC16H13BrO2S
Molecular Weight349.25 g/mol
Exact Mass347.98
IUPAC Name(1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde
SMILESO=C[C@@H]1Cc2ccccc2[C@H]1CC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H13BrO2S/c17-16-6-5-15(20-16)14(19)8-13-11(9-18)7-10-3-1-2-4-12(10)13/h1-6,9,11,13H,7-8H2/t11-,13-/m0/s1
InChIKeyDMMXWATYHKGSRN-AAEUAGOBSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde?
The IUPAC name of (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde (CID 101375199) is (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde.
What is the SMILES notation for (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde?
The canonical SMILES for (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde is O=C[C@@H]1Cc2ccccc2[C@H]1CC(=O)c1ccc(Br)s1.
What is the InChIKey of (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde?
The InChIKey is DMMXWATYHKGSRN-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H13BrO2S/c17-16-6-5-15(20-16)14(19)8-13-11(9-18)7-10-3-1-2-4-12(10)13/h1-6,9,11,13H,7-8H2/t11-,13-/m0/s1.
What are the key properties of (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde?
(1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde has a molecular weight of 349.25 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde is sourced from PubChem (CID 101375199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).