3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

C13H14FN3O3S — CID 103262438

IUPAC3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)NCCNCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H14FN3O3S/c14-8-2-1-3-9-10(8)7(11(21-9)12(18)19)6-16-4-5-17-13(15)20/h1-3,16H,4-6H2,(H,18,19)(H3,15,17,20)
InChIKeyCLIKVSACURBLDF-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.50
Rot. Bonds6

About 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 103262438) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID103262438
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)NCCNCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H14FN3O3S/c14-8-2-1-3-9-10(8)7(11(21-9)12(18)19)6-16-4-5-17-13(15)20/h1-3,16H,4-6H2,(H,18,19)(H3,15,17,20)
InChIKeyCLIKVSACURBLDF-UHFFFAOYSA-N
XLogP1.50
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[(3-hydroxybutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103254178
3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103255089
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103237394
3-[(3-ethoxypropylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103234666
4-fluoro-3-[[(3-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253882
4-fluoro-3-[(3-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230427
4-fluoro-3-[[(1-methylcyclobutyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103264833
3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43374115
3-[(1-cyclobutylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103268278
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 43132069
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
2-[(2-chloro-3-fluorophenyl)methylamino]ethylurea
CID 112652234

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 103262438) is 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)NCCNCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is CLIKVSACURBLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c14-8-2-1-3-9-10(8)7(11(21-9)12(18)19)6-16-4-5-17-13(15)20/h1-3,16H,4-6H2,(H,18,19)(H3,15,17,20).
What are the key properties of 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(carbamoylamino)ethylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103262438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).