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

C25H23BrClNO4S — CID 58204245

IUPAC8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESC[C@H](O)CCC(=O)c1ccc(Cl)c(N(C)C(=O)c2cc3c(s2)-c2ccc(Br)cc2OCC3)c1
InChIInChI=1S/C25H23BrClNO4S/c1-14(29)3-8-21(30)15-4-7-19(27)20(11-15)28(2)25(31)23-12-16-9-10-32-22-13-17(26)5-6-18(22)24(16)33-23/h4-7,11-14,29H,3,8-10H2,1-2H3/t14-/m0/s1
InChIKeyDDDTYEILPNBDIH-AWEZNQCLSA-N
MW548.89 g/mol
LogP6.39
Rot. Bonds6

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

8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (PubChem CID 58204245) has the molecular formula C25H23BrClNO4S and a molecular weight of 548.89 g/mol. Its IUPAC name is 8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
PubChem CID58204245
Molecular FormulaC25H23BrClNO4S
Molecular Weight548.89 g/mol
Exact Mass547.02
IUPAC Name8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESC[C@H](O)CCC(=O)c1ccc(Cl)c(N(C)C(=O)c2cc3c(s2)-c2ccc(Br)cc2OCC3)c1
InChIInChI=1S/C25H23BrClNO4S/c1-14(29)3-8-21(30)15-4-7-19(27)20(11-15)28(2)25(31)23-12-16-9-10-32-22-13-17(26)5-6-18(22)24(16)33-23/h4-7,11-14,29H,3,8-10H2,1-2H3/t14-/m0/s1
InChIKeyDDDTYEILPNBDIH-AWEZNQCLSA-N
XLogP6.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 67050562
8-(bromomethyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 56834152
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-(3-acetamido-2-oxopropyl)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 58284017
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CID 70961587
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 43160511
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-(2-aminoethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-1-one
CID 116577947
2-[N-(aminomethylidene)-N'-propan-2-ylcarbamimidoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxamide
CID 143872996
N-(5-bromo-2-chlorophenyl)-4-hydroxypentanamide
CID 79192467

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The IUPAC name of 8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (CID 58204245) is 8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]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-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The canonical SMILES for 8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is C[C@H](O)CCC(=O)c1ccc(Cl)c(N(C)C(=O)c2cc3c(s2)-c2ccc(Br)cc2OCC3)c1.
What is the InChIKey of 8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The InChIKey is DDDTYEILPNBDIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23BrClNO4S/c1-14(29)3-8-21(30)15-4-7-19(27)20(11-15)28(2)25(31)23-12-16-9-10-32-22-13-17(26)5-6-18(22)24(16)33-23/h4-7,11-14,29H,3,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide has a molecular weight of 548.89 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-chloro-5-[(4S)-4-hydroxypentanoyl]phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is sourced from PubChem (CID 58204245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).