4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol

C22H17ClFNOS — CID 135905686

IUPAC4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C22H17ClFNOS/c1-13-10-20(26)16(11-17(13)23)19-12-22(14-6-8-15(24)9-7-14)27-21-5-3-2-4-18(21)25-19/h2-11,22,26H,12H2,1H3
InChIKeyIFRUVSVQMQXIGS-UHFFFAOYSA-N
MW397.90 g/mol
LogP6.85
Rot. Bonds2

About 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol

4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol (PubChem CID 135905686) has the molecular formula C22H17ClFNOS and a molecular weight of 397.90 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol.

Molecular Properties

Compound Name4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
PubChem CID135905686
Molecular FormulaC22H17ClFNOS
Molecular Weight397.90 g/mol
Exact Mass397.07
IUPAC Name4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C22H17ClFNOS/c1-13-10-20(26)16(11-17(13)23)19-12-22(14-6-8-15(24)9-7-14)27-21-5-3-2-4-18(21)25-19/h2-11,22,26H,12H2,1H3
InChIKeyIFRUVSVQMQXIGS-UHFFFAOYSA-N
XLogP6.85
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905701
4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
CID 135533276
4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol
CID 135509718
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
6-[(2S)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-[(2R)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 135466905
2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135415123
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138
4-[2-(3-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453123
4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 11391140

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol?
The IUPAC name of 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol (CID 135905686) is 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol.
What is the SMILES notation for 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol?
The canonical SMILES for 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol is Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)cc1Cl.
What is the InChIKey of 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol?
The InChIKey is IFRUVSVQMQXIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNOS/c1-13-10-20(26)16(11-17(13)23)19-12-22(14-6-8-15(24)9-7-14)27-21-5-3-2-4-18(21)25-19/h2-11,22,26H,12H2,1H3.
What are the key properties of 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol?
4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol has a molecular weight of 397.90 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol is sourced from PubChem (CID 135905686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).