4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid

C13H14N2O3S — CID 64897152

IUPAC4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C13H14N2O3S/c14-10(2-4-12(16)17)13(18)15-9-1-3-11-8(7-9)5-6-19-11/h1,3,5-7,10H,2,4,14H2,(H,15,18)(H,16,17)
InChIKeyLNHCHPMYQDMRGR-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.03
Rot. Bonds5

About 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid

4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid (PubChem CID 64897152) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid
PubChem CID64897152
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C13H14N2O3S/c14-10(2-4-12(16)17)13(18)15-9-1-3-11-8(7-9)5-6-19-11/h1,3,5-7,10H,2,4,14H2,(H,15,18)(H,16,17)
InChIKeyLNHCHPMYQDMRGR-UHFFFAOYSA-N
XLogP2.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 104902766
(2S)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 61179447
(2R)-2-amino-N-(1-benzothiophen-5-yl)-2-phenylacetamide
CID 61179816
2-(aminomethyl)-N-(1-benzothiophen-5-yl)-4,4-dimethylpentanamide
CID 107471323
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
N-(1-benzothiophen-5-yl)-2,2-diphenylacetamide
CID 3632850
4-amino-5-oxo-5-[4-(1,3-thiazol-2-yl)anilino]pentanoic acid
CID 64888719
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
N-(1-benzothiophen-5-yl)-2-cyanobutanamide
CID 65473775
2-acetamido-N-(1-benzothiophen-5-yl)-3-sulfanylpropanamide
CID 107769632
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
CID 82867308

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid (CID 64897152) is 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)Nc1ccc2sccc2c1.
What is the InChIKey of 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid?
The InChIKey is LNHCHPMYQDMRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-10(2-4-12(16)17)13(18)15-9-1-3-11-8(7-9)5-6-19-11/h1,3,5-7,10H,2,4,14H2,(H,15,18)(H,16,17).
What are the key properties of 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid?
4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid is sourced from PubChem (CID 64897152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).