3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

C19H21NO3S — CID 166224786

IUPAC3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(CC1CC2CCC1C2)NCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C19H21NO3S/c21-17(9-13-8-11-5-6-12(13)7-11)20-10-15-14-3-1-2-4-16(14)24-18(15)19(22)23/h1-4,11-13H,5-10H2,(H,20,21)(H,22,23)
InChIKeyCFHJZMUECIPHSQ-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.04
Rot. Bonds5

About 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 166224786) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID166224786
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(CC1CC2CCC1C2)NCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C19H21NO3S/c21-17(9-13-8-11-5-6-12(13)7-11)20-10-15-14-3-1-2-4-16(14)24-18(15)19(22)23/h1-4,11-13H,5-10H2,(H,20,21)(H,22,23)
InChIKeyCFHJZMUECIPHSQ-UHFFFAOYSA-N
XLogP4.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
5-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122111013
5-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]pyridine-2-carboxylic acid
CID 81091312
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 21174603
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11915183
2-(2-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)acetamide
CID 51160476
2-(2-bicyclo[2.2.1]heptanyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 4810871
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32602785
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 11926440

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid (CID 166224786) is 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is O=C(CC1CC2CCC1C2)NCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is CFHJZMUECIPHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-17(9-13-8-11-5-6-12(13)7-11)20-10-15-14-3-1-2-4-16(14)24-18(15)19(22)23/h1-4,11-13H,5-10H2,(H,20,21)(H,22,23).
What are the key properties of 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 166224786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).