methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate

C7H6BrNO3S — CID 115142150

IUPACmethyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Br)s1
InChIInChI=1S/C7H6BrNO3S/c1-12-7(11)6(10)9-5-3-2-4(8)13-5/h2-3H,1H3,(H,9,10)
InChIKeyXLMVRPFTLKDXFV-UHFFFAOYSA-N
MW264.10 g/mol
LogP1.62
Rot. Bonds1

About methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate

methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate (PubChem CID 115142150) has the molecular formula C7H6BrNO3S and a molecular weight of 264.10 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate
PubChem CID115142150
Molecular FormulaC7H6BrNO3S
Molecular Weight264.10 g/mol
Exact Mass262.93
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Br)s1
InChIInChI=1S/C7H6BrNO3S/c1-12-7(11)6(10)9-5-3-2-4(8)13-5/h2-3H,1H3,(H,9,10)
InChIKeyXLMVRPFTLKDXFV-UHFFFAOYSA-N
XLogP1.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.10
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-bromothiophen-2-yl)carbamoyl]butanoate
CID 115187822
methyl 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetate
CID 53352081
1-(5-bromothiophen-2-yl)-3-(2-oxopropyl)urea
CID 117235224
N-(5-bromothiophen-2-yl)-4-(methylamino)cyclohexane-1-carboxamide
CID 115150612
methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate
CID 130499995
N-(5-bromothiophen-2-yl)-2-(methylaminomethyl)butanamide
CID 115188720
3-amino-N-(5-bromothiophen-2-yl)cyclobutane-1-carboxamide
CID 115161279
methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 138688212
methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
CID 112683071
methyl 2-(1,2-oxazol-3-ylamino)-2-oxoacetate
CID 112617179
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
N-(5-bromothiophen-2-yl)pyrrolidine-3-carboxamide
CID 115159357

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate (CID 115142150) is methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(Br)s1.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate?
The InChIKey is XLMVRPFTLKDXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3S/c1-12-7(11)6(10)9-5-3-2-4(8)13-5/h2-3H,1H3,(H,9,10).
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate?
methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate has a molecular weight of 264.10 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 115142150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).