4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid

C14H15NO3S — CID 113403958

IUPAC4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid
SMILESCOc1ccc(CN(C)c2csc(C(=O)O)c2)cc1
InChIInChI=1S/C14H15NO3S/c1-15(11-7-13(14(16)17)19-9-11)8-10-3-5-12(18-2)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyHELDNHUUOBVPIQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.09
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid

4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid (PubChem CID 113403958) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid
PubChem CID113403958
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid
SMILESCOc1ccc(CN(C)c2csc(C(=O)O)c2)cc1
InChIInChI=1S/C14H15NO3S/c1-15(11-7-13(14(16)17)19-9-11)8-10-3-5-12(18-2)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyHELDNHUUOBVPIQ-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-[(4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 66436440
4-[methyl(2-phenylethyl)amino]thiophene-2-carboxylic acid
CID 113403985
methyl 2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazole-4-carboxylate
CID 115423869
3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744
4-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 81229074
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608
2-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417716
6-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129284478
4-[(4-methoxy-N-methylanilino)methyl]-N-methylaniline
CID 115212693
5-amino-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81447512
1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethanone
CID 80530028

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid (CID 113403958) is 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid is COc1ccc(CN(C)c2csc(C(=O)O)c2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid?
The InChIKey is HELDNHUUOBVPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-15(11-7-13(14(16)17)19-9-11)8-10-3-5-12(18-2)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid?
4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl-methylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 113403958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).