2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid

C16H22N2O2S — CID 107426442

IUPAC2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCC(c1cc2ccccc2s1)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C16H22N2O2S/c1-12(18(11-16(19)20)9-8-17(2)3)15-10-13-6-4-5-7-14(13)21-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyRHVIOWZLBRKIBC-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.91
Rot. Bonds7

About 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107426442) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107426442
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCC(c1cc2ccccc2s1)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C16H22N2O2S/c1-12(18(11-16(19)20)9-8-17(2)3)15-10-13-6-4-5-7-14(13)21-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyRHVIOWZLBRKIBC-UHFFFAOYSA-N
XLogP2.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,6-dihydroxyphenyl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107711650
1-(1-benzothiophen-2-yl)-3-(dimethylamino)propan-1-ol
CID 86678604
2-[2-(dimethylamino)ethyl-[1-(2-methoxyphenyl)ethyl]amino]acetic acid
CID 107426423
2-[2-(dimethylamino)ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 107426146
potassium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;hydride
CID 173208047
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617
2-[1-(5-bromofuran-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426260
N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]-N-hydroxyacetamide;1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
CID 158690379
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
N-[1-(1-benzothiophen-2-yl)ethyl]-N-prop-1-en-2-ylhydroxylamine
CID 123478866
3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea
CID 114910040
2-[2-(dimethylamino)ethyl-[1-(4-propylphenyl)ethyl]amino]acetic acid
CID 107426164

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107426442) is 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid is CC(c1cc2ccccc2s1)N(CCN(C)C)CC(=O)O.
What is the InChIKey of 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is RHVIOWZLBRKIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12(18(11-16(19)20)9-8-17(2)3)15-10-13-6-4-5-7-14(13)21-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 306.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-2-yl)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107426442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).