2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane

C23H25F3N2OS — CID 143961596

IUPAC2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane
SMILESCC.CF.FC(F)Oc1ccccc1C1CC(c2ccc[nH]2)=Nc2ccccc2S1
InChIInChI=1S/C20H16F2N2OS.C2H6.CH3F/c21-20(22)25-17-9-3-1-6-13(17)19-12-16(14-8-5-11-23-14)24-15-7-2-4-10-18(15)26-19;2*1-2/h1-11,19-20,23H,12H2;1-2H3;1H3
InChIKeyFJTADMLFHXBKNP-UHFFFAOYSA-N
MW434.53 g/mol
LogP7.59
Rot. Bonds4

About 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane

2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane (PubChem CID 143961596) has the molecular formula C23H25F3N2OS and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane
PubChem CID143961596
Molecular FormulaC23H25F3N2OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane
SMILESCC.CF.FC(F)Oc1ccccc1C1CC(c2ccc[nH]2)=Nc2ccccc2S1
InChIInChI=1S/C20H16F2N2OS.C2H6.CH3F/c21-20(22)25-17-9-3-1-6-13(17)19-12-16(14-8-5-11-23-14)24-15-7-2-4-10-18(15)26-19;2*1-2/h1-11,19-20,23H,12H2;1-2H3;1H3
InChIKeyFJTADMLFHXBKNP-UHFFFAOYSA-N
XLogP7.59
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane?
The IUPAC name of 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane (CID 143961596) is 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane.
What is the SMILES notation for 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane?
The canonical SMILES for 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane is CC.CF.FC(F)Oc1ccccc1C1CC(c2ccc[nH]2)=Nc2ccccc2S1.
What is the InChIKey of 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane?
The InChIKey is FJTADMLFHXBKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2OS.C2H6.CH3F/c21-20(22)25-17-9-3-1-6-13(17)19-12-16(14-8-5-11-23-14)24-15-7-2-4-10-18(15)26-19;2*1-2/h1-11,19-20,23H,12H2;1-2H3;1H3.
What are the key properties of 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane?
2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane has a molecular weight of 434.53 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane is sourced from PubChem (CID 143961596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).