3-(propylamino)-1-benzothiophene-2-carboxylic acid

C12H13NO2S — CID 122440470

IUPAC3-(propylamino)-1-benzothiophene-2-carboxylic acid
SMILESCCCNc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H13NO2S/c1-2-7-13-10-8-5-3-4-6-9(8)16-11(10)12(14)15/h3-6,13H,2,7H2,1H3,(H,14,15)
InChIKeyDBWDRNLJKYXWCO-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.42
Rot. Bonds4

About 3-(propylamino)-1-benzothiophene-2-carboxylic acid

3-(propylamino)-1-benzothiophene-2-carboxylic acid (PubChem CID 122440470) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(propylamino)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(propylamino)-1-benzothiophene-2-carboxylic acid
PubChem CID122440470
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(propylamino)-1-benzothiophene-2-carboxylic acid
SMILESCCCNc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H13NO2S/c1-2-7-13-10-8-5-3-4-6-9(8)16-11(10)12(14)15/h3-6,13H,2,7H2,1H3,(H,14,15)
InChIKeyDBWDRNLJKYXWCO-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminoethylamino)-1-benzothiophene-2-carboxylic acid
CID 21459895
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122440128
3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid
CID 14319729
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
3-[(1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carboxylic acid
CID 175755838
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43615621
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(propylamino)-1-benzothiophene-2-carboxylic acid (CID 122440470) is 3-(propylamino)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(propylamino)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(propylamino)-1-benzothiophene-2-carboxylic acid is CCCNc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(propylamino)-1-benzothiophene-2-carboxylic acid?
The InChIKey is DBWDRNLJKYXWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-7-13-10-8-5-3-4-6-9(8)16-11(10)12(14)15/h3-6,13H,2,7H2,1H3,(H,14,15).
What are the key properties of 3-(propylamino)-1-benzothiophene-2-carboxylic acid?
3-(propylamino)-1-benzothiophene-2-carboxylic acid has a molecular weight of 235.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 122440470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).