6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one

C15H13BrN2O2S — CID 36697872

IUPAC6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CN1CCc2sccc2C1
InChIInChI=1S/C15H13BrN2O2S/c16-11-1-2-12-13(7-11)20-15(19)18(12)9-17-5-3-14-10(8-17)4-6-21-14/h1-2,4,6-7H,3,5,8-9H2
InChIKeyQOXUNMJFEYLAEK-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.43
Rot. Bonds2

About 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one

6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one (PubChem CID 36697872) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one
PubChem CID36697872
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CN1CCc2sccc2C1
InChIInChI=1S/C15H13BrN2O2S/c16-11-1-2-12-13(7-11)20-15(19)18(12)9-17-5-3-14-10(8-17)4-6-21-14/h1-2,4,6-7H,3,5,8-9H2
InChIKeyQOXUNMJFEYLAEK-UHFFFAOYSA-N
XLogP3.43
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one (CID 36697872) is 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1CN1CCc2sccc2C1.
What is the InChIKey of 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is QOXUNMJFEYLAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c16-11-1-2-12-13(7-11)20-15(19)18(12)9-17-5-3-14-10(8-17)4-6-21-14/h1-2,4,6-7H,3,5,8-9H2.
What are the key properties of 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one?
6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 365.25 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 36697872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).