4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid

C15H17NO3S — CID 63992893

IUPAC4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(C)c1sccc1C
InChIInChI=1S/C15H17NO3S/c1-9-6-7-20-14(9)10(2)16-12-8-11(15(17)18)4-5-13(12)19-3/h4-8,10,16H,1-3H3,(H,17,18)
InChIKeyISMGONDWPVBZAE-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.94
Rot. Bonds5

About 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid

4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid (PubChem CID 63992893) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
PubChem CID63992893
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(C)c1sccc1C
InChIInChI=1S/C15H17NO3S/c1-9-6-7-20-14(9)10(2)16-12-8-11(15(17)18)4-5-13(12)19-3/h4-8,10,16H,1-3H3,(H,17,18)
InChIKeyISMGONDWPVBZAE-UHFFFAOYSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]acetamide
CID 63992462
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
N-[2-methoxy-4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]acetamide
CID 63992830
4-methoxy-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzamide
CID 43789045
4-methoxy-3-[1-(1H-pyrazol-5-yl)ethylamino]benzoic acid
CID 63743971
4-methoxy-3-[1-(2-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106757809
2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
CID 63993254
tert-butyl N-[2-methoxy-4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]carbamate
CID 113354897
4-methoxy-3-[(4-methoxy-4-methylpentan-2-yl)amino]benzoic acid
CID 63742469
methyl 2-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991837
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
4-[1-(3-methylthiophen-2-yl)ethylamino]benzamide
CID 63991012

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid (CID 63992893) is 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid is COc1ccc(C(=O)O)cc1NC(C)c1sccc1C.
What is the InChIKey of 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid?
The InChIKey is ISMGONDWPVBZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-6-7-20-14(9)10(2)16-12-8-11(15(17)18)4-5-13(12)19-3/h4-8,10,16H,1-3H3,(H,17,18).
What are the key properties of 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid?
4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 63992893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).