2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid

C13H15NO4S — CID 79227316

IUPAC2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC1Cc2ccccc2S1
InChIInChI=1S/C13H15NO4S/c15-12(16)7-14(8-13(17)18)6-10-5-9-3-1-2-4-11(9)19-10/h1-4,10H,5-8H2,(H,15,16)(H,17,18)
InChIKeyNZNWFRKOIBBVDJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.17
Rot. Bonds6

About 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid

2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid (PubChem CID 79227316) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
PubChem CID79227316
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC1Cc2ccccc2S1
InChIInChI=1S/C13H15NO4S/c15-12(16)7-14(8-13(17)18)6-10-5-9-3-1-2-4-11(9)19-10/h1-4,10H,5-8H2,(H,15,16)(H,17,18)
InChIKeyNZNWFRKOIBBVDJ-UHFFFAOYSA-N
XLogP1.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid
CID 79228516
methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79228338
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
N-(cyclopropylmethyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropanamine
CID 79315972
ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate
CID 79228358
1-[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 79389543
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924
1-[[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]methyl]cyclopentan-1-ol
CID 114952497
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-3-amine
CID 79319379
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethylpropan-2-amine
CID 79318825

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid (CID 79227316) is 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)CC1Cc2ccccc2S1.
What is the InChIKey of 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid?
The InChIKey is NZNWFRKOIBBVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-12(16)7-14(8-13(17)18)6-10-5-9-3-1-2-4-11(9)19-10/h1-4,10H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid?
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid has a molecular weight of 281.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 79227316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).