2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid

C13H12BrNO3S — CID 81308582

IUPAC2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C13H12BrNO3S/c1-18-9-2-3-11(13(16)17)12(5-9)15-6-10-4-8(14)7-19-10/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyPTDHGPKRKKEKRQ-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.83
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid

2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid (PubChem CID 81308582) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
PubChem CID81308582
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NCc2cc(Br)cs2)c1
InChIInChI=1S/C13H12BrNO3S/c1-18-9-2-3-11(13(16)17)12(5-9)15-6-10-4-8(14)7-19-10/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyPTDHGPKRKKEKRQ-UHFFFAOYSA-N
XLogP3.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline
CID 43699802
2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244388
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-[(3-ethyl-2-pyridinyl)methylamino]-4-methoxybenzoic acid
CID 82735434
4-methoxy-2-(phenacylamino)benzoic acid
CID 595749
4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 81304952

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid (CID 81308582) is 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NCc2cc(Br)cs2)c1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid?
The InChIKey is PTDHGPKRKKEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-18-9-2-3-11(13(16)17)12(5-9)15-6-10-4-8(14)7-19-10/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid?
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid has a molecular weight of 342.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 81308582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).