5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid

C15H17NO3S — CID 103258542

IUPAC5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOc1ccc([C@@H](C)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C15H17NO3S/c1-10(11-3-5-12(19-2)6-4-11)16-9-13-7-8-14(20-13)15(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyHQRQNHDYVAHAOQ-SNVBAGLBSA-N
MW291.37 g/mol
LogP3.31
Rot. Bonds6

About 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103258542) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID103258542
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOc1ccc([C@@H](C)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C15H17NO3S/c1-10(11-3-5-12(19-2)6-4-11)16-9-13-7-8-14(20-13)15(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyHQRQNHDYVAHAOQ-SNVBAGLBSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258908
(1R)-1-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 81370537
1-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62048402
5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110463
5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103256955
5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242506
methyl 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81367481
methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79406170
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
(1S)-N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836707

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid (CID 103258542) is 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid is COc1ccc([C@@H](C)NCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HQRQNHDYVAHAOQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10(11-3-5-12(19-2)6-4-11)16-9-13-7-8-14(20-13)15(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103258542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).