6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

C26H22N4OS2 — CID 23970086

IUPAC6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESN#Cc1c(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)sc2c1CCc1ccccc1-2
InChIInChI=1S/C26H22N4OS2/c27-13-19-17-11-10-14-6-4-5-8-16(14)22(17)32-26(19)30-24(31)23-21(28)18-12-15-7-2-1-3-9-20(15)29-25(18)33-23/h4-6,8,12H,1-3,7,9-11,28H2,(H,30,31)
InChIKeyGUZIBDVOIHBMOE-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.10
Rot. Bonds2

About 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 23970086) has the molecular formula C26H22N4OS2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID23970086
Molecular FormulaC26H22N4OS2
Molecular Weight470.62 g/mol
Exact Mass470.12
IUPAC Name6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESN#Cc1c(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)sc2c1CCc1ccccc1-2
InChIInChI=1S/C26H22N4OS2/c27-13-19-17-11-10-14-6-4-5-8-16(14)22(17)32-26(19)30-24(31)23-21(28)18-12-15-7-2-1-3-9-20(15)29-25(18)33-23/h4-6,8,12H,1-3,7,9-11,28H2,(H,30,31)
InChIKeyGUZIBDVOIHBMOE-UHFFFAOYSA-N
XLogP6.10
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide with MolForge

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Related Compounds

methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23858349
N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
CID 23804419
ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23772072
3-amino-N-(2-fluorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 2059515
6-amino-N-pyridin-4-yl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 21232440
6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133147
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1023419
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)acetamide
CID 40602337
3-amino-N-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1005081
6-amino-N-(3-carbamoyl-4-phenylthiophen-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23832655
3-amino-N-(3-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23803874
N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide
CID 23861281

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (CID 23970086) is 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is N#Cc1c(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)sc2c1CCc1ccccc1-2.
What is the InChIKey of 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is GUZIBDVOIHBMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS2/c27-13-19-17-11-10-14-6-4-5-8-16(14)22(17)32-26(19)30-24(31)23-21(28)18-12-15-7-2-1-3-9-20(15)29-25(18)33-23/h4-6,8,12H,1-3,7,9-11,28H2,(H,30,31).
What are the key properties of 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 6.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 23970086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).