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

C20H15F2NOS2 — CID 1233651

IUPAC(2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESFC(F)Oc1ccc([C@@H]2CC(c3cccs3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H15F2NOS2/c21-20(22)24-14-9-7-13(8-10-14)19-12-16(17-6-3-11-25-17)23-15-4-1-2-5-18(15)26-19/h1-11,19-20H,12H2/t19-/m0/s1
InChIKeyJGXPKSWDTWVKFK-IBGZPJMESA-N
MW387.48 g/mol
LogP6.71
Rot. Bonds4

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

(2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 1233651) has the molecular formula C20H15F2NOS2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
PubChem CID1233651
Molecular FormulaC20H15F2NOS2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name(2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESFC(F)Oc1ccc([C@@H]2CC(c3cccs3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H15F2NOS2/c21-20(22)24-14-9-7-13(8-10-14)19-12-16(17-6-3-11-25-17)23-15-4-1-2-5-18(15)26-19/h1-11,19-20H,12H2/t19-/m0/s1
InChIKeyJGXPKSWDTWVKFK-IBGZPJMESA-N
XLogP6.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
CID 1485469
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676
4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 1279824
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
(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
3-[4-(difluoromethoxy)phenyl]-5-thiophen-2-yl-2,3-dihydro-1H-pyrazole
CID 70020191
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138
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-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (CID 1233651) is (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is FC(F)Oc1ccc([C@@H]2CC(c3cccs3)=Nc3ccccc3S2)cc1.
What is the InChIKey of (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is JGXPKSWDTWVKFK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F2NOS2/c21-20(22)24-14-9-7-13(8-10-14)19-12-16(17-6-3-11-25-17)23-15-4-1-2-5-18(15)26-19/h1-11,19-20H,12H2/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
(2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 387.48 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 1233651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).