4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid

C16H23NO2S — CID 80730721

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCCC2CCCCC21
InChIInChI=1S/C16H23NO2S/c1-11-13(9-15(20-11)16(18)19)10-17-8-4-6-12-5-2-3-7-14(12)17/h9,12,14H,2-8,10H2,1H3,(H,18,19)
InChIKeyVUIJLHDWGOJEQP-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.91
Rot. Bonds3

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid (PubChem CID 80730721) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
PubChem CID80730721
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCCC2CCCCC21
InChIInChI=1S/C16H23NO2S/c1-11-13(9-15(20-11)16(18)19)10-17-8-4-6-12-5-2-3-7-14(12)17/h9,12,14H,2-8,10H2,1H3,(H,18,19)
InChIKeyVUIJLHDWGOJEQP-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727249
4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 112748721
1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80729300
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639561
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80721377
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
CID 102727074
5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103498227
4-[(5-carbamoyl-2-methylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728222
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
CID 102727266
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80721378
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)furan-2-carboxylic acid
CID 43628352
4-[(3-carbamoylmorpholin-4-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 83095890

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid (CID 80730721) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCCC2CCCCC21.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid?
The InChIKey is VUIJLHDWGOJEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11-13(9-15(20-11)16(18)19)10-17-8-4-6-12-5-2-3-7-14(12)17/h9,12,14H,2-8,10H2,1H3,(H,18,19).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid has a molecular weight of 293.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80730721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).