2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide

C13H12FN3O3S — CID 56798549

IUPAC2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide
SMILESCc1c(C(=O)NC(C(N)=O)C(N)=O)sc2ccc(F)cc12
InChIInChI=1S/C13H12FN3O3S/c1-5-7-4-6(14)2-3-8(7)21-10(5)13(20)17-9(11(15)18)12(16)19/h2-4,9H,1H3,(H2,15,18)(H2,16,19)(H,17,20)
InChIKeyBNNHMHCIZBWUPC-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.42
Rot. Bonds4

About 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide

2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide (PubChem CID 56798549) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide
PubChem CID56798549
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide
SMILESCc1c(C(=O)NC(C(N)=O)C(N)=O)sc2ccc(F)cc12
InChIInChI=1S/C13H12FN3O3S/c1-5-7-4-6(14)2-3-8(7)21-10(5)13(20)17-9(11(15)18)12(16)19/h2-4,9H,1H3,(H2,15,18)(H2,16,19)(H,17,20)
InChIKeyBNNHMHCIZBWUPC-UHFFFAOYSA-N
XLogP0.42
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 97339829
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119522236
5-fluoro-3-methyl-N-(1-piperidin-1-ylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60567024
5-fluoro-N-(3-hydroxypropyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 110902894
N-[2-(difluoromethoxy)phenyl]-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 60564733
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111486185
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 104830430
2-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 130788515
5-fluoro-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 86828116
2-[2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242733
N-(1-aminopropan-2-yl)-5-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119582221
5-fluoro-3-methyl-N-[4-methyl-1-oxo-1-(1H-pyrazol-5-ylamino)pentan-2-yl]-1-benzothiophene-2-carboxamide
CID 86890959

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide?
The IUPAC name of 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide (CID 56798549) is 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide?
The canonical SMILES for 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide is Cc1c(C(=O)NC(C(N)=O)C(N)=O)sc2ccc(F)cc12.
What is the InChIKey of 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide?
The InChIKey is BNNHMHCIZBWUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-5-7-4-6(14)2-3-8(7)21-10(5)13(20)17-9(11(15)18)12(16)19/h2-4,9H,1H3,(H2,15,18)(H2,16,19)(H,17,20).
What are the key properties of 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide?
2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide has a molecular weight of 309.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide is sourced from PubChem (CID 56798549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).