2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid

C13H13NO3S2 — CID 2732781

IUPAC2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1csc2ccccc12
InChIInChI=1S/C13H13NO3S2/c15-12(7-18-8-13(16)17)14-5-9-6-19-11-4-2-1-3-10(9)11/h1-4,6H,5,7-8H2,(H,14,15)(H,16,17)
InChIKeyDLGXWPQRXWEAIT-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.34
Rot. Bonds6

About 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 2732781) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID2732781
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1csc2ccccc12
InChIInChI=1S/C13H13NO3S2/c15-12(7-18-8-13(16)17)14-5-9-6-19-11-4-2-1-3-10(9)11/h1-4,6H,5,7-8H2,(H,14,15)(H,16,17)
InChIKeyDLGXWPQRXWEAIT-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid (CID 2732781) is 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCc1csc2ccccc12.
What is the InChIKey of 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DLGXWPQRXWEAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c15-12(7-18-8-13(16)17)14-5-9-6-19-11-4-2-1-3-10(9)11/h1-4,6H,5,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 295.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-3-ylmethylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2732781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).