3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid

C13H18N2O3S — CID 62842841

IUPAC3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC1CCCc2sccc21
InChIInChI=1S/C13H18N2O3S/c1-8(7-12(16)17)14-13(18)15-10-3-2-4-11-9(10)5-6-19-11/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQGWPUXHTICSVSP-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.29
Rot. Bonds4

About 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid (PubChem CID 62842841) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
PubChem CID62842841
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC1CCCc2sccc21
InChIInChI=1S/C13H18N2O3S/c1-8(7-12(16)17)14-13(18)15-10-3-2-4-11-9(10)5-6-19-11/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQGWPUXHTICSVSP-UHFFFAOYSA-N
XLogP2.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
CID 62843727
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 79815207
propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
CID 116655659
N-(3-methylbutan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62840306
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
CID 55121918
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid
CID 62842660
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
CID 127888126
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
(2S)-2-amino-3,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butanamide
CID 62844565
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid (CID 62842841) is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid is CC(CC(=O)O)NC(=O)NC1CCCc2sccc21.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid?
The InChIKey is QGWPUXHTICSVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(7-12(16)17)14-13(18)15-10-3-2-4-11-9(10)5-6-19-11/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid?
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 62842841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).