5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one

C21H16N4OS — CID 172627394

IUPAC5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(Nc3ccnnc3)ccc21
InChIInChI=1S/C21H16N4OS/c1-2-3-12-25-18-9-8-15(24-16-10-11-22-23-14-16)13-20(18)27-19-7-5-4-6-17(19)21(25)26/h4-11,13-14H,12H2,1H3,(H,22,24)
InChIKeyDMFOUTOOXDGINW-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.35
Rot. Bonds3

About 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one

5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 172627394) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one
PubChem CID172627394
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(Nc3ccnnc3)ccc21
InChIInChI=1S/C21H16N4OS/c1-2-3-12-25-18-9-8-15(24-16-10-11-22-23-14-16)13-20(18)27-19-7-5-4-6-17(19)21(25)26/h4-11,13-14H,12H2,1H3,(H,22,24)
InChIKeyDMFOUTOOXDGINW-UHFFFAOYSA-N
XLogP4.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627526
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
CID 172627464
5-but-2-ynyl-2-[(3-methoxycyclobutyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627444
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide
CID 172627482
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
CID 172627328
N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
CID 172627355
5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627259
2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627396
2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627223
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
2-(benzenesulfonamido)-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)acetamide
CID 53095095
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one (CID 172627394) is 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one is CC#CCN1C(=O)c2ccccc2Sc2cc(Nc3ccnnc3)ccc21.
What is the InChIKey of 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is DMFOUTOOXDGINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-2-3-12-25-18-9-8-15(24-16-10-11-22-23-14-16)13-20(18)27-19-7-5-4-6-17(19)21(25)26/h4-11,13-14H,12H2,1H3,(H,22,24).
What are the key properties of 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one?
5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 372.45 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 172627394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).