1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene

C50H47BrN2O2S2 — CID 160647288

IUPAC1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene
SMILESBrCc1cc2ccccc2s1.OC1CN(C(c2ccccc2)c2ccccc2)C1.c1ccc(C(c2ccccc2)N2CC(OCc3cc4ccccc4s3)C2)cc1
InChIInChI=1S/C25H23NOS.C16H17NO.C9H7BrS/c1-3-9-19(10-4-1)25(20-11-5-2-6-12-20)26-16-22(17-26)27-18-23-15-21-13-7-8-14-24(21)28-23;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;10-6-8-5-7-3-1-2-4-9(7)11-8/h1-15,22,25H,16-18H2;1-10,15-16,18H,11-12H2;1-5H,6H2
InChIKeyRJYIZAHTUZTCBZ-UHFFFAOYSA-N
MW851.98 g/mol
LogP12.14
Rot. Bonds10

About 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene

1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene (PubChem CID 160647288) has the molecular formula C50H47BrN2O2S2 and a molecular weight of 851.98 g/mol. Its IUPAC name is 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene
PubChem CID160647288
Molecular FormulaC50H47BrN2O2S2
Molecular Weight851.98 g/mol
Exact Mass850.23
IUPAC Name1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene
SMILESBrCc1cc2ccccc2s1.OC1CN(C(c2ccccc2)c2ccccc2)C1.c1ccc(C(c2ccccc2)N2CC(OCc3cc4ccccc4s3)C2)cc1
InChIInChI=1S/C25H23NOS.C16H17NO.C9H7BrS/c1-3-9-19(10-4-1)25(20-11-5-2-6-12-20)26-16-22(17-26)27-18-23-15-21-13-7-8-14-24(21)28-23;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;10-6-8-5-7-3-1-2-4-9(7)11-8/h1-15,22,25H,16-18H2;1-10,15-16,18H,11-12H2;1-5H,6H2
InChIKeyRJYIZAHTUZTCBZ-UHFFFAOYSA-N
XLogP12.14
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.98
LogP ≤ 512.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene?
The IUPAC name of 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene (CID 160647288) is 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene.
What is the SMILES notation for 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene?
The canonical SMILES for 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene is BrCc1cc2ccccc2s1.OC1CN(C(c2ccccc2)c2ccccc2)C1.c1ccc(C(c2ccccc2)N2CC(OCc3cc4ccccc4s3)C2)cc1.
What is the InChIKey of 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene?
The InChIKey is RJYIZAHTUZTCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NOS.C16H17NO.C9H7BrS/c1-3-9-19(10-4-1)25(20-11-5-2-6-12-20)26-16-22(17-26)27-18-23-15-21-13-7-8-14-24(21)28-23;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;10-6-8-5-7-3-1-2-4-9(7)11-8/h1-15,22,25H,16-18H2;1-10,15-16,18H,11-12H2;1-5H,6H2.
What are the key properties of 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene?
1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene has a molecular weight of 851.98 g/mol, XLogP of 12.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylazetidin-3-ol;1-benzhydryl-3-(1-benzothiophen-2-ylmethoxy)azetidine;2-(bromomethyl)-1-benzothiophene is sourced from PubChem (CID 160647288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).