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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Related Compounds

2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid
CID 43388124
4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832289
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172399
2-[[2-(thieno[3,2-b]thiophene-5-carbonylamino)acetyl]amino]acetic acid
CID 80733577
4-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9455401
4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 115744570
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106108110
4-fluoro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 30752027
4-fluoro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 55545508
4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 36679235
methyl 2-[[4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]benzoyl]amino]acetate
CID 34073469
4-fluoro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9166306

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).