(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine

C20H14F3NOS — CID 1279824

IUPAC(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine
SMILESFC(F)(F)c1ccc([C@@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H14F3NOS/c21-20(22,23)14-9-7-13(8-10-14)19-12-16(17-5-3-11-25-17)24-15-4-1-2-6-18(15)26-19/h1-11,19H,12H2/t19-/m0/s1
InChIKeyVAKYJUHHMHLOSR-IBGZPJMESA-N
MW373.40 g/mol
LogP6.66
Rot. Bonds2

About (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine

(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine (PubChem CID 1279824) has the molecular formula C20H14F3NOS and a molecular weight of 373.40 g/mol. Its IUPAC name is (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine
PubChem CID1279824
Molecular FormulaC20H14F3NOS
Molecular Weight373.40 g/mol
Exact Mass373.07
IUPAC Name(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine
SMILESFC(F)(F)c1ccc([C@@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H14F3NOS/c21-20(22,23)14-9-7-13(8-10-14)19-12-16(17-5-3-11-25-17)24-15-4-1-2-6-18(15)26-19/h1-11,19H,12H2/t19-/m0/s1
InChIKeyVAKYJUHHMHLOSR-IBGZPJMESA-N
XLogP6.66
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 722320
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11721804
4-hydroxy-3-[2-(4-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135526710
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691
4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 11391140
3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one
CID 5020699
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine (CID 1279824) is (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine is FC(F)(F)c1ccc([C@@H]2CC(c3ccco3)=Nc3ccccc3S2)cc1.
What is the InChIKey of (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is VAKYJUHHMHLOSR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H14F3NOS/c21-20(22,23)14-9-7-13(8-10-14)19-12-16(17-5-3-11-25-17)24-15-4-1-2-6-18(15)26-19/h1-11,19H,12H2/t19-/m0/s1.
What are the key properties of (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine?
(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 373.40 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 1279824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).