8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

C23H20BrClN2O4S — CID 67050562

IUPAC8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccc(Br)cc1OCC2)c1cc(C(=O)NCCO)ccc1Cl
InChIInChI=1S/C23H20BrClN2O4S/c1-27(18-10-14(2-5-17(18)25)22(29)26-7-8-28)23(30)20-11-13-6-9-31-19-12-15(24)3-4-16(19)21(13)32-20/h2-5,10-12,28H,6-9H2,1H3,(H,26,29)
InChIKeyPSQLJNDDBPXKRJ-UHFFFAOYSA-N
MW535.85 g/mol
LogP4.76
Rot. Bonds5

About 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (PubChem CID 67050562) has the molecular formula C23H20BrClN2O4S and a molecular weight of 535.85 g/mol. Its IUPAC name is 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
PubChem CID67050562
Molecular FormulaC23H20BrClN2O4S
Molecular Weight535.85 g/mol
Exact Mass534.00
IUPAC Name8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccc(Br)cc1OCC2)c1cc(C(=O)NCCO)ccc1Cl
InChIInChI=1S/C23H20BrClN2O4S/c1-27(18-10-14(2-5-17(18)25)22(29)26-7-8-28)23(30)20-11-13-6-9-31-19-12-15(24)3-4-16(19)21(13)32-20/h2-5,10-12,28H,6-9H2,1H3,(H,26,29)
InChIKeyPSQLJNDDBPXKRJ-UHFFFAOYSA-N
XLogP4.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.85
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58204245
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
2-N-[2-chloro-4-(dimethylcarbamoyl)phenyl]-2-N-methyl-8-N-(4-oxopentyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide
CID 58284039
8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 56834152
N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 70961587
8-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58284017
6-chloro-N-(2-hydroxyethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 137369581
N-(4-bromophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877904
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372
4-bromo-N-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]benzamide
CID 39820563
methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate
CID 66868562
4-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787047

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The IUPAC name of 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (CID 67050562) is 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.
What is the SMILES notation for 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The canonical SMILES for 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is CN(C(=O)c1cc2c(s1)-c1ccc(Br)cc1OCC2)c1cc(C(=O)NCCO)ccc1Cl.
What is the InChIKey of 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The InChIKey is PSQLJNDDBPXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN2O4S/c1-27(18-10-14(2-5-17(18)25)22(29)26-7-8-28)23(30)20-11-13-6-9-31-19-12-15(24)3-4-16(19)21(13)32-20/h2-5,10-12,28H,6-9H2,1H3,(H,26,29).
What are the key properties of 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide has a molecular weight of 535.85 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is sourced from PubChem (CID 67050562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).