(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid

C17H15BrN2O2S — CID 99779424

IUPAC(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](NCc1ccc(Br)c2cccnc12)c1ccsc1
InChIInChI=1S/C17H15BrN2O2S/c18-14-4-3-11(17-13(14)2-1-6-19-17)9-20-15(8-16(21)22)12-5-7-23-10-12/h1-7,10,15,20H,8-9H2,(H,21,22)/t15-/m1/s1
InChIKeyDJBLQUDNGSATNL-OAHLLOKOSA-N
MW391.29 g/mol
LogP4.36
Rot. Bonds6

About (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid

(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid (PubChem CID 99779424) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
PubChem CID99779424
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](NCc1ccc(Br)c2cccnc12)c1ccsc1
InChIInChI=1S/C17H15BrN2O2S/c18-14-4-3-11(17-13(14)2-1-6-19-17)9-20-15(8-16(21)22)12-5-7-23-10-12/h1-7,10,15,20H,8-9H2,(H,21,22)/t15-/m1/s1
InChIKeyDJBLQUDNGSATNL-OAHLLOKOSA-N
XLogP4.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic 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 (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid (CID 99779424) is (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid is O=C(O)C[C@@H](NCc1ccc(Br)c2cccnc12)c1ccsc1.
What is the InChIKey of (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is DJBLQUDNGSATNL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c18-14-4-3-11(17-13(14)2-1-6-19-17)9-20-15(8-16(21)22)12-5-7-23-10-12/h1-7,10,15,20H,8-9H2,(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 391.29 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 99779424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).