methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate

C14H12BrNO3S — CID 102850860

IUPACmethyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)12-11(6-7-20-12)16-13(17)10-4-2-9(8-15)3-5-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyBRPOLFBQUVPPAQ-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.68
Rot. Bonds4

About methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate (PubChem CID 102850860) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
PubChem CID102850860
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Namemethyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)12-11(6-7-20-12)16-13(17)10-4-2-9(8-15)3-5-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyBRPOLFBQUVPPAQ-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 103714210
methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate
CID 26704899
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate
CID 43422543
methyl 3-(1H-pyrazole-4-carbonylamino)thiophene-2-carboxylate
CID 43608097
methyl 3-[[1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]amino]thiophene-2-carboxylate
CID 1482953
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-(quinoline-6-carbonylamino)thiophene-2-carboxylate
CID 2823273
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate (CID 102850860) is methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(CBr)cc1.
What is the InChIKey of methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is BRPOLFBQUVPPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-19-14(18)12-11(6-7-20-12)16-13(17)10-4-2-9(8-15)3-5-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 102850860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).