2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid

C11H15NO3S2 — CID 104570047

IUPAC2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1cc(CNC(=O)CSCC(=O)O)sc1C
InChIInChI=1S/C11H15NO3S2/c1-7-3-9(17-8(7)2)4-12-10(13)5-16-6-11(14)15/h3H,4-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZHPVXLOBUZHSII-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570047) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104570047
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1cc(CNC(=O)CSCC(=O)O)sc1C
InChIInChI=1S/C11H15NO3S2/c1-7-3-9(17-8(7)2)4-12-10(13)5-16-6-11(14)15/h3H,4-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZHPVXLOBUZHSII-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104570047) is 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is Cc1cc(CNC(=O)CSCC(=O)O)sc1C.
What is the InChIKey of 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ZHPVXLOBUZHSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-7-3-9(17-8(7)2)4-12-10(13)5-16-6-11(14)15/h3H,4-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 273.38 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).