4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile

C21H14N6OS — CID 172627464

IUPAC4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(Nc3ncnc(C#N)n3)ccc21
InChIInChI=1S/C21H14N6OS/c1-2-3-10-27-16-9-8-14(25-21-24-13-23-19(12-22)26-21)11-18(16)29-17-7-5-4-6-15(17)20(27)28/h4-9,11,13H,10H2,1H3,(H,23,24,25,26)
InChIKeyBWNSWXHGMCMCMG-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.62
Rot. Bonds3

About 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile

4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile (PubChem CID 172627464) has the molecular formula C21H14N6OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
PubChem CID172627464
Molecular FormulaC21H14N6OS
Molecular Weight398.45 g/mol
Exact Mass398.09
IUPAC Name4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(Nc3ncnc(C#N)n3)ccc21
InChIInChI=1S/C21H14N6OS/c1-2-3-10-27-16-9-8-14(25-21-24-13-23-19(12-22)26-21)11-18(16)29-17-7-5-4-6-15(17)20(27)28/h4-9,11,13H,10H2,1H3,(H,23,24,25,26)
InChIKeyBWNSWXHGMCMCMG-UHFFFAOYSA-N
XLogP3.62
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile 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
5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627526
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
5-but-2-ynyl-2-[(3-methoxycyclobutyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627444
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
4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 46365573
2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627223
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
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 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile (CID 172627464) is 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile is CC#CCN1C(=O)c2ccccc2Sc2cc(Nc3ncnc(C#N)n3)ccc21.
What is the InChIKey of 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile?
The InChIKey is BWNSWXHGMCMCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6OS/c1-2-3-10-27-16-9-8-14(25-21-24-13-23-19(12-22)26-21)11-18(16)29-17-7-5-4-6-15(17)20(27)28/h4-9,11,13H,10H2,1H3,(H,23,24,25,26).
What are the key properties of 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile?
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile has a molecular weight of 398.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 172627464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).