4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H19NO2S2 — CID 42429926

IUPAC4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccs2)cc2c1OCCN(Cc1cc3ccccc3s1)C2
InChIInChI=1S/C22H19NO2S2/c24-19-12-16(20-6-3-9-26-20)10-17-13-23(7-8-25-22(17)19)14-18-11-15-4-1-2-5-21(15)27-18/h1-6,9-12,24H,7-8,13-14H2
InChIKeyRHXPQTYRDKZQIO-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.73
Rot. Bonds3

About 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42429926) has the molecular formula C22H19NO2S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42429926
Molecular FormulaC22H19NO2S2
Molecular Weight393.53 g/mol
Exact Mass393.09
IUPAC Name4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccs2)cc2c1OCCN(Cc1cc3ccccc3s1)C2
InChIInChI=1S/C22H19NO2S2/c24-19-12-16(20-6-3-9-26-20)10-17-13-23(7-8-25-22(17)19)14-18-11-15-4-1-2-5-21(15)27-18/h1-6,9-12,24H,7-8,13-14H2
InChIKeyRHXPQTYRDKZQIO-UHFFFAOYSA-N
XLogP5.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42429926) is 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2cccs2)cc2c1OCCN(Cc1cc3ccccc3s1)C2.
What is the InChIKey of 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is RHXPQTYRDKZQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S2/c24-19-12-16(20-6-3-9-26-20)10-17-13-23(7-8-25-22(17)19)14-18-11-15-4-1-2-5-21(15)27-18/h1-6,9-12,24H,7-8,13-14H2.
What are the key properties of 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 393.53 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42429926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).