3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid

C17H19NO2S — CID 64520978

IUPAC3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CN(CC1CC1)C1CC1
InChIInChI=1S/C17H19NO2S/c19-17(20)16-14(13-3-1-2-4-15(13)21-16)10-18(12-7-8-12)9-11-5-6-11/h1-4,11-12H,5-10H2,(H,19,20)
InChIKeyUSIVCOZGWMPWJB-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.97
Rot. Bonds6

About 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 64520978) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID64520978
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CN(CC1CC1)C1CC1
InChIInChI=1S/C17H19NO2S/c19-17(20)16-14(13-3-1-2-4-15(13)21-16)10-18(12-7-8-12)9-11-5-6-11/h1-4,11-12H,5-10H2,(H,19,20)
InChIKeyUSIVCOZGWMPWJB-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 63864111
3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63572900
3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 102605350
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 61448814
2-[cyclopropylmethyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 43655509
3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 61403458
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 62996399
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 64520978) is 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1CN(CC1CC1)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is USIVCOZGWMPWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(20)16-14(13-3-1-2-4-15(13)21-16)10-18(12-7-8-12)9-11-5-6-11/h1-4,11-12H,5-10H2,(H,19,20).
What are the key properties of 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 64520978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).