2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid

C17H15NO2S — CID 62698115

IUPAC2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
SMILESO=C(O)C(NCc1csc2ccccc12)c1ccccc1
InChIInChI=1S/C17H15NO2S/c19-17(20)16(12-6-2-1-3-7-12)18-10-13-11-21-15-9-5-4-8-14(13)15/h1-9,11,16,18H,10H2,(H,19,20)
InChIKeyTWADNFPCDUNLFP-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.82
Rot. Bonds5

About 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid

2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid (PubChem CID 62698115) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
PubChem CID62698115
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
SMILESO=C(O)C(NCc1csc2ccccc12)c1ccccc1
InChIInChI=1S/C17H15NO2S/c19-17(20)16(12-6-2-1-3-7-12)18-10-13-11-21-15-9-5-4-8-14(13)15/h1-9,11,16,18H,10H2,(H,19,20)
InChIKeyTWADNFPCDUNLFP-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
2-[(2-ethylphenyl)methylamino]-2-phenylacetic acid
CID 62392789
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
(1S)-N-(1-benzothiophen-3-ylmethyl)-1-(3-chlorophenyl)ethanamine
CID 81365962
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-chlorophenyl)ethanamine
CID 81353422

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid (CID 62698115) is 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid is O=C(O)C(NCc1csc2ccccc12)c1ccccc1.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid?
The InChIKey is TWADNFPCDUNLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-17(20)16(12-6-2-1-3-7-12)18-10-13-11-21-15-9-5-4-8-14(13)15/h1-9,11,16,18H,10H2,(H,19,20).
What are the key properties of 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid?
2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid has a molecular weight of 297.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid is sourced from PubChem (CID 62698115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).