3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid

C14H19NO2S — CID 65062660

IUPAC3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C1CCSc2ccccc21
InChIInChI=1S/C14H19NO2S/c1-2-15(9-7-14(16)17)12-8-10-18-13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3,(H,16,17)
InChIKeyPTXTVAIWOMNKHT-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.02
Rot. Bonds5

About 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid

3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid (PubChem CID 65062660) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid
PubChem CID65062660
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C1CCSc2ccccc21
InChIInChI=1S/C14H19NO2S/c1-2-15(9-7-14(16)17)12-8-10-18-13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3,(H,16,17)
InChIKeyPTXTVAIWOMNKHT-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
CID 65058564
3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
CID 65055121
N-ethyl-N-(piperidin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 106622668
N-(piperidin-4-ylmethyl)-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 79696968
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
3-[ethyl-(2-hydroxycyclopentyl)amino]propanoic acid
CID 61011037
N-(piperidin-3-ylmethyl)-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 106625395
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
CID 94825241
2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid
CID 59790427
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
CID 79810400
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
2-[propyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetic acid
CID 65064550

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid?
The IUPAC name of 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid (CID 65062660) is 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid.
What is the SMILES notation for 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid?
The canonical SMILES for 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid is CCN(CCC(=O)O)C1CCSc2ccccc21.
What is the InChIKey of 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid?
The InChIKey is PTXTVAIWOMNKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-15(9-7-14(16)17)12-8-10-18-13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid?
3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid has a molecular weight of 265.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid is sourced from PubChem (CID 65062660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).