3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

C22H15ClF3NO3S — CID 135400390

IUPAC3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1
InChIInChI=1S/C22H15ClF3NO3S/c1-11-8-17(28)20(21(29)30-11)16-10-19(12-2-5-14(23)6-3-12)31-18-7-4-13(22(24,25)26)9-15(18)27-16/h2-9,19,28H,10H2,1H3
InChIKeyFHKJSQOUEINKFV-UHFFFAOYSA-N
MW465.88 g/mol
LogP6.68
Rot. Bonds2

About 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135400390) has the molecular formula C22H15ClF3NO3S and a molecular weight of 465.88 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135400390
Molecular FormulaC22H15ClF3NO3S
Molecular Weight465.88 g/mol
Exact Mass465.04
IUPAC Name3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1
InChIInChI=1S/C22H15ClF3NO3S/c1-11-8-17(28)20(21(29)30-11)16-10-19(12-2-5-14(23)6-3-12)31-18-7-4-13(22(24,25)26)9-15(18)27-16/h2-9,19,28H,10H2,1H3
InChIKeyFHKJSQOUEINKFV-UHFFFAOYSA-N
XLogP6.68
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.88
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135526710
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
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
4-hydroxy-3-[(2S)-2-(2-hydroxy-5-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135737071
4-hydroxy-3-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 137168763
7-(4-chlorophenyl)-5-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135652087
4-hydroxy-6-methyl-3-[(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688452
4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688451
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
CID 135726775
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
CID 136848950
4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
CID 135533276

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (CID 135400390) is 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is FHKJSQOUEINKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO3S/c1-11-8-17(28)20(21(29)30-11)16-10-19(12-2-5-14(23)6-3-12)31-18-7-4-13(22(24,25)26)9-15(18)27-16/h2-9,19,28H,10H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 465.88 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135400390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).