(5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate

C13H11BrFNO2S — CID 61315090

IUPAC(5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCc2ccc(Br)s2)cc1F
InChIInChI=1S/C13H11BrFNO2S/c1-7-10(15)4-8(5-11(7)16)13(17)18-6-9-2-3-12(14)19-9/h2-5H,6,16H2,1H3
InChIKeyWSMUVTOQQYFZBC-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.90
Rot. Bonds3

About (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate

(5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61315090) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61315090
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name(5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCc2ccc(Br)s2)cc1F
InChIInChI=1S/C13H11BrFNO2S/c1-7-10(15)4-8(5-11(7)16)13(17)18-6-9-2-3-12(14)19-9/h2-5H,6,16H2,1H3
InChIKeyWSMUVTOQQYFZBC-UHFFFAOYSA-N
XLogP3.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate (CID 61315090) is (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCc2ccc(Br)s2)cc1F.
What is the InChIKey of (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is WSMUVTOQQYFZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c1-7-10(15)4-8(5-11(7)16)13(17)18-6-9-2-3-12(14)19-9/h2-5H,6,16H2,1H3.
What are the key properties of (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate?
(5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 344.21 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61315090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).