5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid

C16H17NO2S — CID 20890238

IUPAC5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC2CCCc3ccccc32)s1
InChIInChI=1S/C16H17NO2S/c18-16(19)15-9-8-12(20-15)10-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,17H,3,5,7,10H2,(H,18,19)
InChIKeyROGAJDKGKYDICN-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.61
Rot. Bonds4

About 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid

5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 20890238) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID20890238
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC2CCCc3ccccc32)s1
InChIInChI=1S/C16H17NO2S/c18-16(19)15-9-8-12(20-15)10-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,17H,3,5,7,10H2,(H,18,19)
InChIKeyROGAJDKGKYDICN-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 114009348
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43087276
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 102831002
4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103239487
N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181898
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43652090
methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 19794096
5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103250865
1-piperidin-1-yl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethanone
CID 43410641
5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]oxolane-2-carboxylic acid
CID 103239441
5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid
CID 103254766

Frequently Asked Questions

What is the IUPAC name of 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid (CID 20890238) is 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNC2CCCc3ccccc32)s1.
What is the InChIKey of 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is ROGAJDKGKYDICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)15-9-8-12(20-15)10-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,17H,3,5,7,10H2,(H,18,19).
What are the key properties of 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid?
5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 20890238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).