4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid

C15H18N2O3S — CID 122015446

IUPAC4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCc1cc2ccccc2s1
InChIInChI=1S/C15H18N2O3S/c18-14(19)6-3-8-16-15(20)17-9-7-12-10-11-4-1-2-5-13(11)21-12/h1-2,4-5,10H,3,6-9H2,(H,18,19)(H2,16,17,20)
InChIKeyWRWBAKPFZHOORU-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.61
Rot. Bonds7

About 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid

4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 122015446) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID122015446
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCc1cc2ccccc2s1
InChIInChI=1S/C15H18N2O3S/c18-14(19)6-3-8-16-15(20)17-9-7-12-10-11-4-1-2-5-13(11)21-12/h1-2,4-5,10H,3,6-9H2,(H,18,19)(H2,16,17,20)
InChIKeyWRWBAKPFZHOORU-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid
CID 134131071
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
CID 144709534
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
CID 99980805
4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
CID 122014668
3-(1-benzothiophen-2-yl)propan-1-ol;ethane
CID 143234864
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
2-butyl-1-benzothiophene
CID 70061043
4-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 61406569
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 122004240
2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid
CID 144532145

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid (CID 122015446) is 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCCc1cc2ccccc2s1.
What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is WRWBAKPFZHOORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-14(19)6-3-8-16-15(20)17-9-7-12-10-11-4-1-2-5-13(11)21-12/h1-2,4-5,10H,3,6-9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid?
4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122015446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).