2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C12H14BrN3OS — CID 82690461

IUPAC2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1noc(CNC2CCCc3sc(Br)cc32)n1
InChIInChI=1S/C12H14BrN3OS/c1-7-15-12(17-16-7)6-14-9-3-2-4-10-8(9)5-11(13)18-10/h5,9,14H,2-4,6H2,1H3
InChIKeySQEJZDFVSQAIBI-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.37
Rot. Bonds3

About 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690461) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690461
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1noc(CNC2CCCc3sc(Br)cc32)n1
InChIInChI=1S/C12H14BrN3OS/c1-7-15-12(17-16-7)6-14-9-3-2-4-10-8(9)5-11(13)18-10/h5,9,14H,2-4,6H2,1H3
InChIKeySQEJZDFVSQAIBI-UHFFFAOYSA-N
XLogP3.37
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690461) is 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1noc(CNC2CCCc3sc(Br)cc32)n1.
What is the InChIKey of 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SQEJZDFVSQAIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-7-15-12(17-16-7)6-14-9-3-2-4-10-8(9)5-11(13)18-10/h5,9,14H,2-4,6H2,1H3.
What are the key properties of 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 328.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).