2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid

C17H15NO2S — CID 174596084

IUPAC2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1csc2ccccc12
InChIInChI=1S/C17H15NO2S/c19-17(20)14(10-12-6-2-1-3-7-12)18-15-11-21-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10H2,(H,19,20)
InChIKeyLEQOLRMFZJROAX-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.01
Rot. Bonds5

About 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid

2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid (PubChem CID 174596084) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid
PubChem CID174596084
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1csc2ccccc12
InChIInChI=1S/C17H15NO2S/c19-17(20)14(10-12-6-2-1-3-7-12)18-15-11-21-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10H2,(H,19,20)
InChIKeyLEQOLRMFZJROAX-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2R)-2-[2-[3-(1-benzothiophen-3-yl)propanoyl]hydrazinyl]-3-phenylpropanamide
CID 69487131
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
2-(1-benzothiophen-3-ylamino)-3-methylbutan-1-ol
CID 115137355
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
CID 139761014
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid (CID 174596084) is 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid?
The InChIKey is LEQOLRMFZJROAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-17(20)14(10-12-6-2-1-3-7-12)18-15-11-21-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10H2,(H,19,20).
What are the key properties of 2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid?
2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 4.01, 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-ylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 174596084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).