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

C13H11NOS — CID 47110310

IUPAC4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C13H11NOS/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H2,14,15)
InChIKeyYZVMOESODVYXOB-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.61
Rot. Bonds1

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

4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 47110310) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID47110310
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C13H11NOS/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H2,14,15)
InChIKeyYZVMOESODVYXOB-UHFFFAOYSA-N
XLogP2.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 47110310) is 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is NC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is YZVMOESODVYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H2,14,15).
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 229.30 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 47110310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).