8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

C21H17BrClNO2S — CID 56834152

IUPAC8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccc(CBr)cc1OCC2)c1ccccc1Cl
InChIInChI=1S/C21H17BrClNO2S/c1-24(17-5-3-2-4-16(17)23)21(25)19-11-14-8-9-26-18-10-13(12-22)6-7-15(18)20(14)27-19/h2-7,10-11H,8-9,12H2,1H3
InChIKeyLTZDKRFZBMXJOS-UHFFFAOYSA-N
MW462.80 g/mol
LogP6.17
Rot. Bonds3

About 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (PubChem CID 56834152) has the molecular formula C21H17BrClNO2S and a molecular weight of 462.80 g/mol. Its IUPAC name is 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.

Molecular Properties

Compound Name8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
PubChem CID56834152
Molecular FormulaC21H17BrClNO2S
Molecular Weight462.80 g/mol
Exact Mass460.99
IUPAC Name8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccc(CBr)cc1OCC2)c1ccccc1Cl
InChIInChI=1S/C21H17BrClNO2S/c1-24(17-5-3-2-4-16(17)23)21(25)19-11-14-8-9-26-18-10-13(12-22)6-7-15(18)20(14)27-19/h2-7,10-11H,8-9,12H2,1H3
InChIKeyLTZDKRFZBMXJOS-UHFFFAOYSA-N
XLogP6.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.80
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58284017
2-N-[2-chloro-4-(methylcarbamoyl)phenyl]-2-N,8-N-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
CID 56683543
8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 67050562
8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58204245
N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 70961587
N-cyclohexyl-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 71717423
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372
N-(4-bromophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877904
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 24560180
N-[(2-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 112790260
7-chloro-N-(5-chloro-2-methylphenyl)-N-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602831
methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate
CID 58284012

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The IUPAC name of 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (CID 56834152) is 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.
What is the SMILES notation for 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The canonical SMILES for 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is CN(C(=O)c1cc2c(s1)-c1ccc(CBr)cc1OCC2)c1ccccc1Cl.
What is the InChIKey of 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The InChIKey is LTZDKRFZBMXJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO2S/c1-24(17-5-3-2-4-16(17)23)21(25)19-11-14-8-9-26-18-10-13(12-22)6-7-15(18)20(14)27-19/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide has a molecular weight of 462.80 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is sourced from PubChem (CID 56834152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).