2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C11H12BrN3OS — CID 106393203

IUPAC2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCc1ncon1
InChIInChI=1S/C11H12BrN3OS/c12-10-4-7-8(2-1-3-9(7)17-10)13-5-11-14-6-16-15-11/h4,6,8,13H,1-3,5H2
InChIKeyOBPZDTXWFYLUPK-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.06
Rot. Bonds3

About 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 106393203) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID106393203
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCc1ncon1
InChIInChI=1S/C11H12BrN3OS/c12-10-4-7-8(2-1-3-9(7)17-10)13-5-11-14-6-16-15-11/h4,6,8,13H,1-3,5H2
InChIKeyOBPZDTXWFYLUPK-UHFFFAOYSA-N
XLogP3.06
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 106393203) is 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCc1ncon1.
What is the InChIKey of 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is OBPZDTXWFYLUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c12-10-4-7-8(2-1-3-9(7)17-10)13-5-11-14-6-16-15-11/h4,6,8,13H,1-3,5H2.
What are the key properties of 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 314.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 106393203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).