2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid

C17H21N3O3S — CID 122087496

IUPAC2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cccc3ccsc23)C1
InChIInChI=1S/C17H21N3O3S/c1-2-20(10-15(21)22)13-8-12(9-13)18-17(23)19-14-5-3-4-11-6-7-24-16(11)14/h3-7,12-13H,2,8-10H2,1H3,(H,21,22)(H2,18,19,23)
InChIKeyLXYCGXFEQAGDGW-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.96
Rot. Bonds6

About 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122087496) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122087496
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cccc3ccsc23)C1
InChIInChI=1S/C17H21N3O3S/c1-2-20(10-15(21)22)13-8-12(9-13)18-17(23)19-14-5-3-4-11-6-7-24-16(11)14/h3-7,12-13H,2,8-10H2,1H3,(H,21,22)(H2,18,19,23)
InChIKeyLXYCGXFEQAGDGW-UHFFFAOYSA-N
XLogP2.96
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122095054
2-[ethyl-[3-(thieno[3,2-d][1,3]thiazol-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122084973
2-[ethyl-[3-[(6-methyl-2-pyridinyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089391
2-[ethyl-[3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084823
2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077004
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[[3-[(6-cyclopropyl-2-pyridinyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122094279
2-[ethyl-[3-[(2-pyrazol-1-ylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076188
2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073682
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid (CID 122087496) is 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2cccc3ccsc23)C1.
What is the InChIKey of 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is LXYCGXFEQAGDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-20(10-15(21)22)13-8-12(9-13)18-17(23)19-14-5-3-4-11-6-7-24-16(11)14/h3-7,12-13H,2,8-10H2,1H3,(H,21,22)(H2,18,19,23).
What are the key properties of 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-benzothiophen-7-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122087496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).