(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C15H13Br2NOS — CID 78967348

IUPAC(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCc2ccccc2CC1
InChIInChI=1S/C15H13Br2NOS/c16-12-9-13(20-14(12)17)15(19)18-7-5-10-3-1-2-4-11(10)6-8-18/h1-4,9H,5-8H2
InChIKeyDVNZZXXITKVFSE-UHFFFAOYSA-N
MW415.15 g/mol
LogP4.51
Rot. Bonds1

About (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 78967348) has the molecular formula C15H13Br2NOS and a molecular weight of 415.15 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID78967348
Molecular FormulaC15H13Br2NOS
Molecular Weight415.15 g/mol
Exact Mass412.91
IUPAC Name(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCc2ccccc2CC1
InChIInChI=1S/C15H13Br2NOS/c16-12-9-13(20-14(12)17)15(19)18-7-5-10-3-1-2-4-11(10)6-8-18/h1-4,9H,5-8H2
InChIKeyDVNZZXXITKVFSE-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 79933620
[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 19261302
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772185
(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325654
(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 78986133
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
CID 78981250
(4,5-dibromothiophen-2-yl)-(4-methoxypiperidin-1-yl)methanone
CID 47131293
(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42932859
(4,5-dibromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573712
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 78967348) is (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is O=C(c1cc(Br)c(Br)s1)N1CCc2ccccc2CC1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is DVNZZXXITKVFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NOS/c16-12-9-13(20-14(12)17)15(19)18-7-5-10-3-1-2-4-11(10)6-8-18/h1-4,9H,5-8H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 415.15 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 78967348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).