7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H24N2O2S — CID 42325954

IUPAC7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc[nH]1)C2
InChIInChI=1S/C24H24N2O2S/c1-2-27-22-13-17(21-16-29-23-8-4-3-7-20(21)23)12-18-14-26(10-11-28-24(18)22)15-19-6-5-9-25-19/h3-9,12-13,16,25H,2,10-11,14-15H2,1H3
InChIKeyHDKZLSSIMXXFIZ-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.69
Rot. Bonds5

About 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42325954) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42325954
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc[nH]1)C2
InChIInChI=1S/C24H24N2O2S/c1-2-27-22-13-17(21-16-29-23-8-4-3-7-20(21)23)12-18-14-26(10-11-28-24(18)22)15-19-6-5-9-25-19/h3-9,12-13,16,25H,2,10-11,14-15H2,1H3
InChIKeyHDKZLSSIMXXFIZ-UHFFFAOYSA-N
XLogP5.69
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42325954) is 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc[nH]1)C2.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is HDKZLSSIMXXFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-2-27-22-13-17(21-16-29-23-8-4-3-7-20(21)23)12-18-14-26(10-11-28-24(18)22)15-19-6-5-9-25-19/h3-9,12-13,16,25H,2,10-11,14-15H2,1H3.
What are the key properties of 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 404.54 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42325954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).