(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone

C27H25NO3S — CID 57407053

IUPAC(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone
SMILESCCCN1CC(Oc2ccc(C(=O)c3c(-c4ccccc4)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C27H25NO3S/c1-2-14-28-16-22(17-28)31-21-11-8-18(9-12-21)26(30)25-23-13-10-20(29)15-24(23)32-27(25)19-6-4-3-5-7-19/h3-13,15,22,29H,2,14,16-17H2,1H3
InChIKeyLBJCPSYPVHTAER-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.98
Rot. Bonds7

About (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone

(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone (PubChem CID 57407053) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone.

Molecular Properties

Compound Name(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone
PubChem CID57407053
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone
SMILESCCCN1CC(Oc2ccc(C(=O)c3c(-c4ccccc4)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C27H25NO3S/c1-2-14-28-16-22(17-28)31-21-11-8-18(9-12-21)26(30)25-23-13-10-20(29)15-24(23)32-27(25)19-6-4-3-5-7-19/h3-13,15,22,29H,2,14,16-17H2,1H3
InChIKeyLBJCPSYPVHTAER-UHFFFAOYSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone?
The IUPAC name of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone (CID 57407053) is (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone.
What is the SMILES notation for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone?
The canonical SMILES for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone is CCCN1CC(Oc2ccc(C(=O)c3c(-c4ccccc4)sc4cc(O)ccc34)cc2)C1.
What is the InChIKey of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone?
The InChIKey is LBJCPSYPVHTAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-2-14-28-16-22(17-28)31-21-11-8-18(9-12-21)26(30)25-23-13-10-20(29)15-24(23)32-27(25)19-6-4-3-5-7-19/h3-13,15,22,29H,2,14,16-17H2,1H3.
What are the key properties of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone?
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone has a molecular weight of 443.57 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone is sourced from PubChem (CID 57407053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).