1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone

C14H15N3OS — CID 39724234

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCCSc2ccccc21
InChIInChI=1S/C14H15N3OS/c18-14(11-16-8-3-7-15-16)17-9-4-10-19-13-6-2-1-5-12(13)17/h1-3,5-8H,4,9-11H2
InChIKeyDUOSYQPMXQKJDF-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.41
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone (PubChem CID 39724234) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
PubChem CID39724234
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCCSc2ccccc21
InChIInChI=1S/C14H15N3OS/c18-14(11-16-8-3-7-15-16)17-9-4-10-19-13-6-2-1-5-12(13)17/h1-3,5-8H,4,9-11H2
InChIKeyDUOSYQPMXQKJDF-UHFFFAOYSA-N
XLogP2.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone (CID 39724234) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone?
The InChIKey is DUOSYQPMXQKJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c18-14(11-16-8-3-7-15-16)17-9-4-10-19-13-6-2-1-5-12(13)17/h1-3,5-8H,4,9-11H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone has a molecular weight of 273.36 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone is sourced from PubChem (CID 39724234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).