1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine

C14H13Br2NS — CID 19826883

IUPAC1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine
SMILESBrc1sc(Br)c2c1CCNCC2c1ccccc1
InChIInChI=1S/C14H13Br2NS/c15-13-10-6-7-17-8-11(12(10)14(16)18-13)9-4-2-1-3-5-9/h1-5,11,17H,6-8H2
InChIKeyUBZJPIJLNHDNGY-UHFFFAOYSA-N
MW387.14 g/mol
LogP4.55
Rot. Bonds1

About 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine

1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine (PubChem CID 19826883) has the molecular formula C14H13Br2NS and a molecular weight of 387.14 g/mol. Its IUPAC name is 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine.

Molecular Properties

Compound Name1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine
PubChem CID19826883
Molecular FormulaC14H13Br2NS
Molecular Weight387.14 g/mol
Exact Mass384.91
IUPAC Name1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine
SMILESBrc1sc(Br)c2c1CCNCC2c1ccccc1
InChIInChI=1S/C14H13Br2NS/c15-13-10-6-7-17-8-11(12(10)14(16)18-13)9-4-2-1-3-5-9/h1-5,11,17H,6-8H2
InChIKeyUBZJPIJLNHDNGY-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.14
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine?
The IUPAC name of 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine (CID 19826883) is 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine.
What is the SMILES notation for 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine?
The canonical SMILES for 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine is Brc1sc(Br)c2c1CCNCC2c1ccccc1.
What is the InChIKey of 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine?
The InChIKey is UBZJPIJLNHDNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NS/c15-13-10-6-7-17-8-11(12(10)14(16)18-13)9-4-2-1-3-5-9/h1-5,11,17H,6-8H2.
What are the key properties of 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine?
1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine has a molecular weight of 387.14 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-4-phenyl-5,6,7,8-tetrahydro-4H-thieno[3,4-d]azepine is sourced from PubChem (CID 19826883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).