4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid

C16H15NO3S — CID 79214852

IUPAC4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
SMILESNc1ccc(C(=O)O)cc1OCC1CSc2ccccc21
InChIInChI=1S/C16H15NO3S/c17-13-6-5-10(16(18)19)7-14(13)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,11H,8-9,17H2,(H,18,19)
InChIKeyJBBUFCZHCWGOEQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.24
Rot. Bonds4

About 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid

4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid (PubChem CID 79214852) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
PubChem CID79214852
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
SMILESNc1ccc(C(=O)O)cc1OCC1CSc2ccccc21
InChIInChI=1S/C16H15NO3S/c17-13-6-5-10(16(18)19)7-14(13)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,11H,8-9,17H2,(H,18,19)
InChIKeyJBBUFCZHCWGOEQ-UHFFFAOYSA-N
XLogP3.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(4-Fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167475525
4-[[5-(2-Fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476010
3-Methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid
CID 167476230
2-Fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid
CID 167476557
4-[[5-(3-Fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 169654815
US12384753, Example 136
CID 167476594
4-Amino-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 113544029
4-(1-Benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid
CID 154859159
4-Amino-3-(benzyloxy)benzoic acid
CID 22503985
4-Amino-3-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methoxy]benzoic acid
CID 23080479
Methyl 4-amino-3-(thiophen-2-ylmethoxy)benzoate
CID 43380175
Methyl 4-amino-3-(thiophen-3-ylmethoxy)benzoate
CID 43646444

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid?
The IUPAC name of 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid (CID 79214852) is 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid?
The canonical SMILES for 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid is Nc1ccc(C(=O)O)cc1OCC1CSc2ccccc21.
What is the InChIKey of 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid?
The InChIKey is JBBUFCZHCWGOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c17-13-6-5-10(16(18)19)7-14(13)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,11H,8-9,17H2,(H,18,19).
What are the key properties of 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid?
4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 79214852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).