5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid

C15H17NO3S — CID 62935420

IUPAC5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C15H17NO3S/c1-15(2,9-14(18)19)8-13(17)16-11-3-4-12-10(7-11)5-6-20-12/h3-7H,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKABSIIZLROOQGS-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.73
Rot. Bonds5

About 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid

5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62935420) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62935420
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C15H17NO3S/c1-15(2,9-14(18)19)8-13(17)16-11-3-4-12-10(7-11)5-6-20-12/h3-7H,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKABSIIZLROOQGS-UHFFFAOYSA-N
XLogP3.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 65452969
3-(1-benzothiophen-5-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821596
5-(4-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 3345535
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
2-(aminomethyl)-N-(1-benzothiophen-5-yl)-4,4-dimethylpentanamide
CID 107471323
2-(1-benzothiophen-5-ylamino)-N-(4-bromophenyl)acetamide
CID 60706018
N-(1-benzothiophen-5-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242293
2-(1-benzothiophen-5-ylamino)propanoic acid
CID 65475467
5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 56816642
5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137875
N-(1-benzothiophen-5-yl)-2-naphthalen-1-ylacetamide
CID 23791200
5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60699322

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid (CID 62935420) is 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ccc2sccc2c1.
What is the InChIKey of 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is KABSIIZLROOQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-15(2,9-14(18)19)8-13(17)16-11-3-4-12-10(7-11)5-6-20-12/h3-7H,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid?
5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62935420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).