5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine

C25H25F2NO3S — CID 45183159

IUPAC5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1cc(C2CCN(Cc3cccc(F)c3F)c3ccccc3S2)cc(OC)c1OC
InChIInChI=1S/C25H25F2NO3S/c1-29-20-13-17(14-21(30-2)25(20)31-3)22-11-12-28(19-9-4-5-10-23(19)32-22)15-16-7-6-8-18(26)24(16)27/h4-10,13-14,22H,11-12,15H2,1-3H3
InChIKeyPDIQZCMTDJLPOV-UHFFFAOYSA-N
MW457.54 g/mol
LogP6.23
Rot. Bonds6

About 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine

5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45183159) has the molecular formula C25H25F2NO3S and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45183159
Molecular FormulaC25H25F2NO3S
Molecular Weight457.54 g/mol
Exact Mass457.15
IUPAC Name5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1cc(C2CCN(Cc3cccc(F)c3F)c3ccccc3S2)cc(OC)c1OC
InChIInChI=1S/C25H25F2NO3S/c1-29-20-13-17(14-21(30-2)25(20)31-3)22-11-12-28(19-9-4-5-10-23(19)32-22)15-16-7-6-8-18(26)24(16)27/h4-10,13-14,22H,11-12,15H2,1-3H3
InChIKeyPDIQZCMTDJLPOV-UHFFFAOYSA-N
XLogP6.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 125155572
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
2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol
CID 26359055
1-[(2-fluoro-3-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-4-ol
CID 114337659
5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 45202074
2-[[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
CID 45202865
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 4884992
4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 104792433
(2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 42432907
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 45183159) is 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine is COc1cc(C2CCN(Cc3cccc(F)c3F)c3ccccc3S2)cc(OC)c1OC.
What is the InChIKey of 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is PDIQZCMTDJLPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO3S/c1-29-20-13-17(14-21(30-2)25(20)31-3)22-11-12-28(19-9-4-5-10-23(19)32-22)15-16-7-6-8-18(26)24(16)27/h4-10,13-14,22H,11-12,15H2,1-3H3.
What are the key properties of 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?
5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 457.54 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45183159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).