3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid

C18H22N2O2S — CID 167968116

IUPAC3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid
SMILESCc1cc(CNC(CC(=O)O)c2ccsc2)c2c(n1)CCCC2
InChIInChI=1S/C18H22N2O2S/c1-12-8-14(15-4-2-3-5-16(15)20-12)10-19-17(9-18(21)22)13-6-7-23-11-13/h6-8,11,17,19H,2-5,9-10H2,1H3,(H,21,22)
InChIKeyINEXPNSZOGLHOF-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.64
Rot. Bonds6

About 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid

3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid (PubChem CID 167968116) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid
PubChem CID167968116
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid
SMILESCc1cc(CNC(CC(=O)O)c2ccsc2)c2c(n1)CCCC2
InChIInChI=1S/C18H22N2O2S/c1-12-8-14(15-4-2-3-5-16(15)20-12)10-19-17(9-18(21)22)13-6-7-23-11-13/h6-8,11,17,19H,2-5,9-10H2,1H3,(H,21,22)
InChIKeyINEXPNSZOGLHOF-UHFFFAOYSA-N
XLogP3.64
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid with MolForge

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Related Compounds

(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779420
(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779424
(3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779423
(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99796637
(3R)-3-thiophen-3-yl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]propanoic acid
CID 99779430
3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid
CID 167768142
2-methyl-5,6,7,8-tetrahydroquinoline-4-carboxylic acid
CID 82184060
2-[(2-methylquinolin-6-yl)methylamino]-2-thiophen-3-ylethanol
CID 119039458
(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid
CID 97342518
3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid
CID 166263935
3-[(5-methoxy-3-pyridinyl)sulfonylamino]-3-thiophen-3-ylpropanoic acid
CID 154837640
3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 69466792

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid (CID 167968116) is 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid is Cc1cc(CNC(CC(=O)O)c2ccsc2)c2c(n1)CCCC2.
What is the InChIKey of 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is INEXPNSZOGLHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-8-14(15-4-2-3-5-16(15)20-12)10-19-17(9-18(21)22)13-6-7-23-11-13/h6-8,11,17,19H,2-5,9-10H2,1H3,(H,21,22).
What are the key properties of 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 330.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 167968116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).