2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid

C13H15NO3S — CID 115141424

IUPAC2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
SMILESCN(Cc1ccc2c(c1)CCCS2)C(=O)C(=O)O
InChIInChI=1S/C13H15NO3S/c1-14(12(15)13(16)17)8-9-4-5-11-10(7-9)3-2-6-18-11/h4-5,7H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyVNWSQKBDTROQMG-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.77
Rot. Bonds2

About 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid

2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid (PubChem CID 115141424) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
PubChem CID115141424
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
SMILESCN(Cc1ccc2c(c1)CCCS2)C(=O)C(=O)O
InChIInChI=1S/C13H15NO3S/c1-14(12(15)13(16)17)8-9-4-5-11-10(7-9)3-2-6-18-11/h4-5,7H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyVNWSQKBDTROQMG-UHFFFAOYSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
CID 115195091
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
CID 115258750
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
CID 115228465
3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid
CID 115219368
N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
CID 82129654
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid (CID 115141424) is 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid is CN(Cc1ccc2c(c1)CCCS2)C(=O)C(=O)O.
What is the InChIKey of 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid?
The InChIKey is VNWSQKBDTROQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-14(12(15)13(16)17)8-9-4-5-11-10(7-9)3-2-6-18-11/h4-5,7H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid?
2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid has a molecular weight of 265.33 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 115141424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).