2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid

C23H27N3O3S — CID 59988300

IUPAC2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid
SMILESNCc1ccc(CCCN(CCNC(=O)c2cc3ccccc3s2)CC(=O)O)cc1
InChIInChI=1S/C23H27N3O3S/c24-15-18-9-7-17(8-10-18)4-3-12-26(16-22(27)28)13-11-25-23(29)21-14-19-5-1-2-6-20(19)30-21/h1-2,5-10,14H,3-4,11-13,15-16,24H2,(H,25,29)(H,27,28)
InChIKeyOSRXDENRZRBKAB-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.11
Rot. Bonds11

About 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid

2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid (PubChem CID 59988300) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid
PubChem CID59988300
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid
SMILESNCc1ccc(CCCN(CCNC(=O)c2cc3ccccc3s2)CC(=O)O)cc1
InChIInChI=1S/C23H27N3O3S/c24-15-18-9-7-17(8-10-18)4-3-12-26(16-22(27)28)13-11-25-23(29)21-14-19-5-1-2-6-20(19)30-21/h1-2,5-10,14H,3-4,11-13,15-16,24H2,(H,25,29)(H,27,28)
InChIKeyOSRXDENRZRBKAB-UHFFFAOYSA-N
XLogP3.11
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid
CID 43388124
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23794603
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
N-(2-amino-2-oxoethyl)-N-phenyl-1-benzothiophene-2-carboxamide
CID 17499352

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid (CID 59988300) is 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid is NCc1ccc(CCCN(CCNC(=O)c2cc3ccccc3s2)CC(=O)O)cc1.
What is the InChIKey of 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid?
The InChIKey is OSRXDENRZRBKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c24-15-18-9-7-17(8-10-18)4-3-12-26(16-22(27)28)13-11-25-23(29)21-14-19-5-1-2-6-20(19)30-21/h1-2,5-10,14H,3-4,11-13,15-16,24H2,(H,25,29)(H,27,28).
What are the key properties of 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid?
2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid has a molecular weight of 425.55 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 59988300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).