2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol

C25H25F2NO3S — CID 42480782

IUPAC2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol
SMILESCOc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1ccc(OCCO)cc1
InChIInChI=1S/C25H25F2NO3S/c1-30-20-7-9-23-25(15-20)32-24(21-8-4-18(26)14-22(21)27)10-11-28(23)16-17-2-5-19(6-3-17)31-13-12-29/h2-9,14-15,24,29H,10-13,16H2,1H3/t24-/m0/s1
InChIKeyDNDAZFXHVPXZDY-DEOSSOPVSA-N
MW457.54 g/mol
LogP5.59
Rot. Bonds7

About 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol

2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol (PubChem CID 42480782) has the molecular formula C25H25F2NO3S and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol
PubChem CID42480782
Molecular FormulaC25H25F2NO3S
Molecular Weight457.54 g/mol
Exact Mass457.15
IUPAC Name2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol
SMILESCOc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1ccc(OCCO)cc1
InChIInChI=1S/C25H25F2NO3S/c1-30-20-7-9-23-25(15-20)32-24(21-8-4-18(26)14-22(21)27)10-11-28(23)16-17-2-5-19(6-3-17)31-13-12-29/h2-9,14-15,24,29H,10-13,16H2,1H3/t24-/m0/s1
InChIKeyDNDAZFXHVPXZDY-DEOSSOPVSA-N
XLogP5.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42169910
(2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 125166981
2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol
CID 26359055
(2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42276147
(2S)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
CID 26351994
2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
CID 29185313
2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-3-methoxyphenol
CID 125174656
5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 45227701
(2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
CID 42471412
5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 118756941
(2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 42485040
(2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 42432907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol (CID 42480782) is 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol is COc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1ccc(OCCO)cc1.
What is the InChIKey of 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol?
The InChIKey is DNDAZFXHVPXZDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25F2NO3S/c1-30-20-7-9-23-25(15-20)32-24(21-8-4-18(26)14-22(21)27)10-11-28(23)16-17-2-5-19(6-3-17)31-13-12-29/h2-9,14-15,24,29H,10-13,16H2,1H3/t24-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol?
2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol has a molecular weight of 457.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 42480782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).