N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C19H16N2OS — CID 35027260

IUPACN-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCc1ccnc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)c1
InChIInChI=1S/C19H16N2OS/c1-12-8-9-20-17(10-12)21-19(22)16-11-14-7-6-13-4-2-3-5-15(13)18(14)23-16/h2-5,8-11H,6-7H2,1H3,(H,20,21,22)
InChIKeyVAOVXKNHVXTWOW-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.47
Rot. Bonds2

About N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 35027260) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID35027260
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC NameN-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCc1ccnc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)c1
InChIInChI=1S/C19H16N2OS/c1-12-8-9-20-17(10-12)21-19(22)16-11-14-7-6-13-4-2-3-5-15(13)18(14)23-16/h2-5,8-11H,6-7H2,1H3,(H,20,21,22)
InChIKeyVAOVXKNHVXTWOW-UHFFFAOYSA-N
XLogP4.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 35027260) is N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is Cc1ccnc(NC(=O)c2cc3c(s2)-c2ccccc2CC3)c1.
What is the InChIKey of N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is VAOVXKNHVXTWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS/c1-12-8-9-20-17(10-12)21-19(22)16-11-14-7-6-13-4-2-3-5-15(13)18(14)23-16/h2-5,8-11H,6-7H2,1H3,(H,20,21,22).
What are the key properties of N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 320.42 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 35027260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).