2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid

C13H13NO2S — CID 103252360

IUPAC2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid
SMILESO=C(O)C(Nc1ccc2sccc2c1)C1CC1
InChIInChI=1S/C13H13NO2S/c15-13(16)12(8-1-2-8)14-10-3-4-11-9(7-10)5-6-17-11/h3-8,12,14H,1-2H2,(H,15,16)
InChIKeyVUMHKYUIEXZBGM-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.18
Rot. Bonds4

About 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid

2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid (PubChem CID 103252360) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid
PubChem CID103252360
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid
SMILESO=C(O)C(Nc1ccc2sccc2c1)C1CC1
InChIInChI=1S/C13H13NO2S/c15-13(16)12(8-1-2-8)14-10-3-4-11-9(7-10)5-6-17-11/h3-8,12,14H,1-2H2,(H,15,16)
InChIKeyVUMHKYUIEXZBGM-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid?
The IUPAC name of 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid (CID 103252360) is 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid is O=C(O)C(Nc1ccc2sccc2c1)C1CC1.
What is the InChIKey of 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid?
The InChIKey is VUMHKYUIEXZBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(16)12(8-1-2-8)14-10-3-4-11-9(7-10)5-6-17-11/h3-8,12,14H,1-2H2,(H,15,16).
What are the key properties of 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid?
2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid has a molecular weight of 247.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid is sourced from PubChem (CID 103252360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).