3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid

C14H16N2O3S — CID 65452969

IUPAC3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C14H16N2O3S/c1-14(2,8-12(17)18)16-13(19)15-10-3-4-11-9(7-10)5-6-20-11/h3-7H,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyNCUAZVOOJMJGAP-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.28
Rot. Bonds4

About 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid

3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 65452969) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID65452969
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C14H16N2O3S/c1-14(2,8-12(17)18)16-13(19)15-10-3-4-11-9(7-10)5-6-20-11/h3-7H,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyNCUAZVOOJMJGAP-UHFFFAOYSA-N
XLogP3.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62935420
3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid
CID 65453593
3-(1-benzothiophen-5-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821596
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
3-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701609
3-[(3-iodophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700438
2-(aminomethyl)-N-(1-benzothiophen-5-yl)-4,4-dimethylpentanamide
CID 107471323
3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110264
N-(1-benzothiophen-5-yl)-4-(ethylamino)benzamide
CID 65450538
3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 64700904
3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 65451129
6-(1-benzothiophen-5-ylamino)hexanoic acid
CID 65476249

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid (CID 65452969) is 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1ccc2sccc2c1.
What is the InChIKey of 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is NCUAZVOOJMJGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2,8-12(17)18)16-13(19)15-10-3-4-11-9(7-10)5-6-20-11/h3-7H,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid?
3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 65452969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).