2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine

C15H16BrNS — CID 63152807

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESBrc1csc(CN2CCCc3ccccc3C2)c1
InChIInChI=1S/C15H16BrNS/c16-14-8-15(18-11-14)10-17-7-3-6-12-4-1-2-5-13(12)9-17/h1-2,4-5,8,11H,3,6-7,9-10H2
InChIKeyHOEUWLDARPKVSI-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.46
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine

2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 63152807) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID63152807
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESBrc1csc(CN2CCCc3ccccc3C2)c1
InChIInChI=1S/C15H16BrNS/c16-14-8-15(18-11-14)10-17-7-3-6-12-4-1-2-5-13(12)9-17/h1-2,4-5,8,11H,3,6-7,9-10H2
InChIKeyHOEUWLDARPKVSI-UHFFFAOYSA-N
XLogP4.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63457850
[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)thiophen-2-yl]methanamine
CID 107556744
2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 115617285
2-chloro-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazole
CID 79764594
1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677218
2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol
CID 82979851
1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine
CID 64834481
N-[[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)furan-3-yl]methyl]ethanamine
CID 63153088
1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64871271
3,5-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,2-oxazole
CID 157019503
N-propyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazol-2-amine
CID 79761275

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine (CID 63152807) is 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine is Brc1csc(CN2CCCc3ccccc3C2)c1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is HOEUWLDARPKVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c16-14-8-15(18-11-14)10-17-7-3-6-12-4-1-2-5-13(12)9-17/h1-2,4-5,8,11H,3,6-7,9-10H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine?
2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 322.27 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 63152807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).