(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid

C16H13NO2S — CID 154462738

IUPAC(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid
SMILESO=C(O)[C@@H](Nc1ccccc1)c1csc2ccccc12
InChIInChI=1S/C16H13NO2S/c18-16(19)15(17-11-6-2-1-3-7-11)13-10-20-14-9-5-4-8-12(13)14/h1-10,15,17H,(H,18,19)/t15-/m0/s1
InChIKeyHPARWEGAXGBAIH-HNNXBMFYSA-N
MW283.35 g/mol
LogP4.14
Rot. Bonds4

About (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid

(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid (PubChem CID 154462738) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid
PubChem CID154462738
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid
SMILESO=C(O)[C@@H](Nc1ccccc1)c1csc2ccccc12
InChIInChI=1S/C16H13NO2S/c18-16(19)15(17-11-6-2-1-3-7-11)13-10-20-14-9-5-4-8-12(13)14/h1-10,15,17H,(H,18,19)/t15-/m0/s1
InChIKeyHPARWEGAXGBAIH-HNNXBMFYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid
CID 62699636
2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid
CID 58556992
2-(1-benzothiophen-3-yl)-2-(benzylamino)acetamide
CID 62698319
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
(2R)-2-anilino-2-phenylacetic acid
CID 6999890
4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
CID 66777972
2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid
CID 62699815
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699634
ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635
2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
CID 62698115
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid?
The IUPAC name of (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid (CID 154462738) is (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid is O=C(O)[C@@H](Nc1ccccc1)c1csc2ccccc12.
What is the InChIKey of (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid?
The InChIKey is HPARWEGAXGBAIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16(19)15(17-11-6-2-1-3-7-11)13-10-20-14-9-5-4-8-12(13)14/h1-10,15,17H,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid?
(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid has a molecular weight of 283.35 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 154462738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).