3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

C21H16BrNO4S — CID 54725636

IUPAC3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=C[C@H](c3cc(Br)ccc3O)Sc3ccccc3N2)c(=O)o1
InChIInChI=1S/C21H16BrNO4S/c1-11-8-17(25)20(21(26)27-11)15-10-19(13-9-12(22)6-7-16(13)24)28-18-5-3-2-4-14(18)23-15/h2-10,19,23-25H,1H3/t19-/m1/s1
InChIKeyODEOVLSPERPFAV-LJQANCHMSA-N
MW458.33 g/mol
LogP5.42
Rot. Bonds2

About 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54725636) has the molecular formula C21H16BrNO4S and a molecular weight of 458.33 g/mol. Its IUPAC name is 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54725636
Molecular FormulaC21H16BrNO4S
Molecular Weight458.33 g/mol
Exact Mass457.00
IUPAC Name3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=C[C@H](c3cc(Br)ccc3O)Sc3ccccc3N2)c(=O)o1
InChIInChI=1S/C21H16BrNO4S/c1-11-8-17(25)20(21(26)27-11)15-10-19(13-9-12(22)6-7-16(13)24)28-18-5-3-2-4-14(18)23-15/h2-10,19,23-25H,1H3/t19-/m1/s1
InChIKeyODEOVLSPERPFAV-LJQANCHMSA-N
XLogP5.42
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one 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

4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 54731421
3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 136718512
3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135406121
(5R)-2-methyl-5-phenyl-5,11-dihydropyrano[3,4-c][1,5]benzothiazepin-4-one
CID 7345306
4-hydroxy-3-[(2S)-2-(2-hydroxy-5-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135737071
(3S)-3-(5-bromo-2-hydroxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 129363709
3-(5-bromo-2-hydroxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 11359030
3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one
CID 54689691
(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one
CID 59104534
3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one
CID 54713361
6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
CID 91122856
4-bromo-2-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenol
CID 3997018

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (CID 54725636) is 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=C[C@H](c3cc(Br)ccc3O)Sc3ccccc3N2)c(=O)o1.
What is the InChIKey of 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is ODEOVLSPERPFAV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16BrNO4S/c1-11-8-17(25)20(21(26)27-11)15-10-19(13-9-12(22)6-7-16(13)24)28-18-5-3-2-4-14(18)23-15/h2-10,19,23-25H,1H3/t19-/m1/s1.
What are the key properties of 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 458.33 g/mol, XLogP of 5.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(5-bromo-2-hydroxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54725636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).