2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid

C13H11FN2O4S — CID 43465286

IUPAC2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C13H11FN2O4S/c14-8-2-1-3-9-7(8)4-10(21-9)13(20)16-5-11(17)15-6-12(18)19/h1-4H,5-6H2,(H,15,17)(H,16,20)(H,18,19)
InChIKeyMDVCTPFBFSLNIL-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.97
Rot. Bonds5

About 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid

2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid (PubChem CID 43465286) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
PubChem CID43465286
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C13H11FN2O4S/c14-8-2-1-3-9-7(8)4-10(21-9)13(20)16-5-11(17)15-6-12(18)19/h1-4H,5-6H2,(H,15,17)(H,16,20)(H,18,19)
InChIKeyMDVCTPFBFSLNIL-UHFFFAOYSA-N
XLogP0.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid (CID 43465286) is 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid?
The InChIKey is MDVCTPFBFSLNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c14-8-2-1-3-9-7(8)4-10(21-9)13(20)16-5-11(17)15-6-12(18)19/h1-4H,5-6H2,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid?
2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid has a molecular weight of 310.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 43465286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).