2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid

C14H21NO2S — CID 65065018

IUPAC2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C1CCCc2sccc21
InChIInChI=1S/C14H21NO2S/c1-10(2)8-15(9-14(16)17)12-4-3-5-13-11(12)6-7-18-13/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyJCKKEMLRHNRMOD-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid

2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid (PubChem CID 65065018) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
PubChem CID65065018
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C1CCCc2sccc21
InChIInChI=1S/C14H21NO2S/c1-10(2)8-15(9-14(16)17)12-4-3-5-13-11(12)6-7-18-13/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyJCKKEMLRHNRMOD-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 79284180
2-[2-methylpropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetic acid
CID 65064011
3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid
CID 65063004
2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
CID 107434042
2-[carboxymethyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026801
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
CID 115467449
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
CID 55121918
4-[propyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]oxolane-3-carboxylic acid
CID 66253877
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)-(2-methylpropyl)amino]acetic acid
CID 81131566
2-[propyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetic acid
CID 65064550

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid (CID 65065018) is 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid is CC(C)CN(CC(=O)O)C1CCCc2sccc21.
What is the InChIKey of 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid?
The InChIKey is JCKKEMLRHNRMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)8-15(9-14(16)17)12-4-3-5-13-11(12)6-7-18-13/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid?
2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid has a molecular weight of 267.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid is sourced from PubChem (CID 65065018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).