6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C14H10N2OS — CID 137369910

IUPAC6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESN#Cc1cccc2c1CCc1cc(C(N)=O)sc1-2
InChIInChI=1S/C14H10N2OS/c15-7-9-2-1-3-11-10(9)5-4-8-6-12(14(16)17)18-13(8)11/h1-3,6H,4-5H2,(H2,16,17)
InChIKeyQUHSULHPADGKCB-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.48
Rot. Bonds1

About 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 137369910) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID137369910
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESN#Cc1cccc2c1CCc1cc(C(N)=O)sc1-2
InChIInChI=1S/C14H10N2OS/c15-7-9-2-1-3-11-10(9)5-4-8-6-12(14(16)17)18-13(8)11/h1-3,6H,4-5H2,(H2,16,17)
InChIKeyQUHSULHPADGKCB-UHFFFAOYSA-N
XLogP2.48
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 137369910) is 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is N#Cc1cccc2c1CCc1cc(C(N)=O)sc1-2.
What is the InChIKey of 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is QUHSULHPADGKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c15-7-9-2-1-3-11-10(9)5-4-8-6-12(14(16)17)18-13(8)11/h1-3,6H,4-5H2,(H2,16,17).
What are the key properties of 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 254.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 137369910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).