5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one

C23H18FN3OS — CID 172627526

IUPAC5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(Nc3nccc(C)c3F)ccc21
InChIInChI=1S/C23H18FN3OS/c1-3-4-13-27-18-10-9-16(26-22-21(24)15(2)11-12-25-22)14-20(18)29-19-8-6-5-7-17(19)23(27)28/h5-12,14H,13H2,1-2H3,(H,25,26)
InChIKeyPFMNRMDNEXBWAX-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.41
Rot. Bonds3

About 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one

5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 172627526) has the molecular formula C23H18FN3OS and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
PubChem CID172627526
Molecular FormulaC23H18FN3OS
Molecular Weight403.48 g/mol
Exact Mass403.12
IUPAC Name5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(Nc3nccc(C)c3F)ccc21
InChIInChI=1S/C23H18FN3OS/c1-3-4-13-27-18-10-9-16(26-22-21(24)15(2)11-12-25-22)14-20(18)29-19-8-6-5-7-17(19)23(27)28/h5-12,14H,13H2,1-2H3,(H,25,26)
InChIKeyPFMNRMDNEXBWAX-UHFFFAOYSA-N
XLogP5.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627394
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
CID 172627464
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide
CID 172627482
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)-3-(methoxymethyl)cyclobutane-1-carboxamide
CID 172627328
2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627223
2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627396
5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627259
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
CID 172627355
2-[(4-fluorophenyl)methylamino]-5-(2-methoxyethyl)benzo[b][1,4]benzothiazepin-6-one
CID 172627302

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one (CID 172627526) is 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one is CC#CCN1C(=O)c2ccccc2Sc2cc(Nc3nccc(C)c3F)ccc21.
What is the InChIKey of 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is PFMNRMDNEXBWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3OS/c1-3-4-13-27-18-10-9-16(26-22-21(24)15(2)11-12-25-22)14-20(18)29-19-8-6-5-7-17(19)23(27)28/h5-12,14H,13H2,1-2H3,(H,25,26).
What are the key properties of 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one?
5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 403.48 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 172627526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).