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

C17H15BrN2O2S — CID 99779423

IUPAC(3S)-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-/m0/s1
InChIKeyDJBLQUDNGSATNL-HNNXBMFYSA-N
MW391.29 g/mol
LogP4.36
Rot. Bonds6

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

(3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid (PubChem CID 99779423) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is (3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
PubChem CID99779423
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name(3S)-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-/m0/s1
InChIKeyDJBLQUDNGSATNL-HNNXBMFYSA-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

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Related Compounds

(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779424
(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid
CID 120510503
(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779420
N-[(5-bromoquinolin-8-yl)methyl]-1-phenylethanamine
CID 115958942
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
CID 112617701
2-[(5-bromoquinolin-8-yl)methylamino]-N-propylpropanamide
CID 115959136
2-N-[(5-bromoquinolin-8-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 112617830
(1R)-N-[(5-bromoquinolin-8-yl)methyl]-1-pyridin-3-ylethanamine
CID 103940764
4-[(5-bromoquinolin-8-yl)methylamino]phenol
CID 115959175
N-[(5-bromoquinolin-8-yl)methyl]-1-cyclopropylethanamine
CID 112617689
4-[[(5-bromoquinolin-8-yl)methylamino]methyl]phenol
CID 115968064
3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 167968116

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid (CID 99779423) is (3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for (3S)-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 (3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is DJBLQUDNGSATNL-HNNXBMFYSA-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-/m0/s1.
What are the key properties of (3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
(3S)-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 (3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 99779423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).