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

C20H16F2N2OS — CID 143961597

IUPAC2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESFC(F)Oc1ccccc1C1CC(c2ccc[nH]2)=Nc2ccccc2S1
InChIInChI=1S/C20H16F2N2OS/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/h1-11,19-20,23H,12H2
InChIKeyBADOQPOBULRBPP-UHFFFAOYSA-N
MW370.42 g/mol
LogP5.97
Rot. Bonds4

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

2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 143961597) has the molecular formula C20H16F2N2OS and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID143961597
Molecular FormulaC20H16F2N2OS
Molecular Weight370.42 g/mol
Exact Mass370.10
IUPAC Name2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESFC(F)Oc1ccccc1C1CC(c2ccc[nH]2)=Nc2ccccc2S1
InChIInChI=1S/C20H16F2N2OS/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/h1-11,19-20,23H,12H2
InChIKeyBADOQPOBULRBPP-UHFFFAOYSA-N
XLogP5.97
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 55.97
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?
The IUPAC name of 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine (CID 143961597) is 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine is 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?
The InChIKey is BADOQPOBULRBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2OS/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/h1-11,19-20,23H,12H2.
What are the key properties of 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine?
2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 370.42 g/mol, XLogP of 5.97, 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 is sourced from PubChem (CID 143961597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).