3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C17H15NO2S — CID 24557088

IUPAC3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESN#CCCCOC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C17H15NO2S/c18-9-3-4-10-20-17(19)15-11-13-8-7-12-5-1-2-6-14(12)16(13)21-15/h1-2,5-6,11H,3-4,7-8,10H2
InChIKeyCOPSYTOXXKIXCQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.97
Rot. Bonds4

About 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 24557088) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID24557088
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESN#CCCCOC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C17H15NO2S/c18-9-3-4-10-20-17(19)15-11-13-8-7-12-5-1-2-6-14(12)16(13)21-15/h1-2,5-6,11H,3-4,7-8,10H2
InChIKeyCOPSYTOXXKIXCQ-UHFFFAOYSA-N
XLogP3.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619444
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7618941
[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512729
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619914
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 41228226
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619278
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7620005
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 9456282
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8902745

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 24557088) is 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is N#CCCCOC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is COPSYTOXXKIXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c18-9-3-4-10-20-17(19)15-11-13-8-7-12-5-1-2-6-14(12)16(13)21-15/h1-2,5-6,11H,3-4,7-8,10H2.
What are the key properties of 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 24557088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).