2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide

C13H17BrN2OS — CID 94825241

IUPAC2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
SMILESCCN(CC(N)=O)[C@H]1CCSc2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2OS/c1-2-16(8-13(15)17)11-5-6-18-12-4-3-9(14)7-10(11)12/h3-4,7,11H,2,5-6,8H2,1H3,(H2,15,17)/t11-/m0/s1
InChIKeyFXJPMUIMMPSZKL-NSHDSACASA-N
MW329.26 g/mol
LogP2.79
Rot. Bonds4

About 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide

2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide (PubChem CID 94825241) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide.

Molecular Properties

Compound Name2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
PubChem CID94825241
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
SMILESCCN(CC(N)=O)[C@H]1CCSc2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2OS/c1-2-16(8-13(15)17)11-5-6-18-12-4-3-9(14)7-10(11)12/h3-4,7,11H,2,5-6,8H2,1H3,(H2,15,17)/t11-/m0/s1
InChIKeyFXJPMUIMMPSZKL-NSHDSACASA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
CID 119135421
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid
CID 124686168
1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine
CID 120848280
(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
CID 120792249
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 86951898
6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 119931431
3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid
CID 65062660
(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 97159021
5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 83913289
(2R)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906916
(2S)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906580
2-[(5-bromo-2-pyridinyl)methyl-cyclopentylamino]acetamide
CID 113234633

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide?
The IUPAC name of 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide (CID 94825241) is 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide.
What is the SMILES notation for 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide?
The canonical SMILES for 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide is CCN(CC(N)=O)[C@H]1CCSc2ccc(Br)cc21.
What is the InChIKey of 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide?
The InChIKey is FXJPMUIMMPSZKL-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-2-16(8-13(15)17)11-5-6-18-12-4-3-9(14)7-10(11)12/h3-4,7,11H,2,5-6,8H2,1H3,(H2,15,17)/t11-/m0/s1.
What are the key properties of 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide?
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide has a molecular weight of 329.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide is sourced from PubChem (CID 94825241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).