3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid

C12H10BrNO3S — CID 107077419

IUPAC3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid
SMILESNc1cccc(C(=O)O)c1OCc1ccc(Br)s1
InChIInChI=1S/C12H10BrNO3S/c13-10-5-4-7(18-10)6-17-11-8(12(15)16)2-1-3-9(11)14/h1-5H,6,14H2,(H,15,16)
InChIKeyKWRVDDFZFZGIGA-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.37
Rot. Bonds4

About 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid

3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid (PubChem CID 107077419) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid
PubChem CID107077419
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid
SMILESNc1cccc(C(=O)O)c1OCc1ccc(Br)s1
InChIInChI=1S/C12H10BrNO3S/c13-10-5-4-7(18-10)6-17-11-8(12(15)16)2-1-3-9(11)14/h1-5H,6,14H2,(H,15,16)
InChIKeyKWRVDDFZFZGIGA-UHFFFAOYSA-N
XLogP3.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.37
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

(5-bromothiophen-2-yl)methyl 2-aminobenzoate
CID 61322219
3-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139652
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2-ethoxybenzamide
CID 106033436
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate
CID 63662744
3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid
CID 107077228
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-methoxybenzoic acid
CID 19849158
3-[(5-bromothiophen-2-yl)methoxy]aniline
CID 18072503
3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid
CID 117095945
5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-methylaniline
CID 79843438

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid?
The IUPAC name of 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid (CID 107077419) is 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid is Nc1cccc(C(=O)O)c1OCc1ccc(Br)s1.
What is the InChIKey of 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid?
The InChIKey is KWRVDDFZFZGIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c13-10-5-4-7(18-10)6-17-11-8(12(15)16)2-1-3-9(11)14/h1-5H,6,14H2,(H,15,16).
What are the key properties of 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid?
3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid has a molecular weight of 328.19 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 107077419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).