methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate

C17H13BrN2O3S — CID 162639500

IUPACmethyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)c2cc3c(Br)cncc3s2)c1
InChIInChI=1S/C17H13BrN2O3S/c1-23-17(22)11-4-2-3-10(5-11)7-20-16(21)14-6-12-13(18)8-19-9-15(12)24-14/h2-6,8-9H,7H2,1H3,(H,20,21)
InChIKeyMHJVDLVYGJOUPJ-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.78
Rot. Bonds4

About methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate

methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate (PubChem CID 162639500) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate
PubChem CID162639500
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Namemethyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)c2cc3c(Br)cncc3s2)c1
InChIInChI=1S/C17H13BrN2O3S/c1-23-17(22)11-4-2-3-10(5-11)7-20-16(21)14-6-12-13(18)8-19-9-15(12)24-14/h2-6,8-9H,7H2,1H3,(H,20,21)
InChIKeyMHJVDLVYGJOUPJ-UHFFFAOYSA-N
XLogP3.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
methyl 3-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]benzoate
CID 71971159
methyl 3-(acetamidomethyl)benzoate
CID 20717921
4-bromothieno[2,3-c]pyridine-2-carboxylic acid;ethane
CID 167523093
4,5-dibromo-N-[(3-carbamoylphenyl)methyl]thiophene-2-carboxamide
CID 32636145
tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate
CID 166604363
methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109232319
4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide
CID 80536329
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
CID 144669400
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
methyl 3-[[(6-bromo-2-oxo-1H-quinoline-4-carbonyl)amino]methyl]benzoate
CID 166490177
4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55205613

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate (CID 162639500) is methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)c2cc3c(Br)cncc3s2)c1.
What is the InChIKey of methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate?
The InChIKey is MHJVDLVYGJOUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-23-17(22)11-4-2-3-10(5-11)7-20-16(21)14-6-12-13(18)8-19-9-15(12)24-14/h2-6,8-9H,7H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate?
methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate has a molecular weight of 405.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 162639500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).