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

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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).