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

C43H42F3N3OS3 — CID 143961601

IUPAC2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCC.CF.Cc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1.FC(F)Oc1ccccc1C1CC(c2ccc[nH]2)=Nc2ccccc2S1
InChIInChI=1S/C20H16F2N2OS.C20H17NS2.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;1-14-8-10-15(11-9-14)20-13-17(18-7-4-12-22-18)21-16-5-2-3-6-19(16)23-20;2*1-2/h1-11,19-20,23H,12H2;2-12,20H,13H2,1H3;1-2H3;1H3
InChIKeyJIIGRIKUXQPMAS-UHFFFAOYSA-N
MW770.02 g/mol
LogP14.00
Rot. Bonds6

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

2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 143961601) has the molecular formula C43H42F3N3OS3 and a molecular weight of 770.02 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-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;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
PubChem CID143961601
Molecular FormulaC43H42F3N3OS3
Molecular Weight770.02 g/mol
Exact Mass769.24
IUPAC Name2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCC.CF.Cc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1.FC(F)Oc1ccccc1C1CC(c2ccc[nH]2)=Nc2ccccc2S1
InChIInChI=1S/C20H16F2N2OS.C20H17NS2.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;1-14-8-10-15(11-9-14)20-13-17(18-7-4-12-22-18)21-16-5-2-3-6-19(16)23-20;2*1-2/h1-11,19-20,23H,12H2;2-12,20H,13H2,1H3;1-2H3;1H3
InChIKeyJIIGRIKUXQPMAS-UHFFFAOYSA-N
XLogP14.00
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.02
LogP ≤ 514.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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;2-(4-methylphenyl)-4-thiophen-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;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (CID 143961601) is 2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-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;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-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;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is CC.CF.Cc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1.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;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is JIIGRIKUXQPMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2OS.C20H17NS2.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;1-14-8-10-15(11-9-14)20-13-17(18-7-4-12-22-18)21-16-5-2-3-6-19(16)23-20;2*1-2/h1-11,19-20,23H,12H2;2-12,20H,13H2,1H3;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-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
2-[2-(difluoromethoxy)phenyl]-4-(1H-pyrrol-2-yl)-2,3-dihydro-1,5-benzothiazepine;ethane;fluoromethane;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 770.02 g/mol, XLogP of 14.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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;2-(4-methylphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 143961601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).