2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid

C19H20BrNO3S — CID 21179236

IUPAC2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid
SMILESCN(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)SCC(=O)O)cc1
InChIInChI=1S/C19H20BrNO3S/c1-21(2)16-9-5-14(6-10-16)18(25-12-19(23)24)11-17(22)13-3-7-15(20)8-4-13/h3-10,18H,11-12H2,1-2H3,(H,23,24)
InChIKeyRBBDMGZYNNJMIZ-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.65
Rot. Bonds8

About 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid

2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid (PubChem CID 21179236) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid
PubChem CID21179236
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC Name2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid
SMILESCN(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)SCC(=O)O)cc1
InChIInChI=1S/C19H20BrNO3S/c1-21(2)16-9-5-14(6-10-16)18(25-12-19(23)24)11-17(22)13-3-7-15(20)8-4-13/h3-10,18H,11-12H2,1-2H3,(H,23,24)
InChIKeyRBBDMGZYNNJMIZ-UHFFFAOYSA-N
XLogP4.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid 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 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid (CID 21179236) is 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid is CN(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)SCC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid?
The InChIKey is RBBDMGZYNNJMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-21(2)16-9-5-14(6-10-16)18(25-12-19(23)24)11-17(22)13-3-7-15(20)8-4-13/h3-10,18H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid?
2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid has a molecular weight of 422.34 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 21179236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).