3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide

C17H13N3O2S — CID 2128498

IUPAC3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide
SMILESCc1nnc(NC(=O)c2oc3c(ccc4ccccc43)c2C)s1
InChIInChI=1S/C17H13N3O2S/c1-9-12-8-7-11-5-3-4-6-13(11)15(12)22-14(9)16(21)18-17-20-19-10(2)23-17/h3-8H,1-2H3,(H,18,20,21)
InChIKeyALHMAOFLZSVAGD-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.31
Rot. Bonds2

About 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide

3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide (PubChem CID 2128498) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide
PubChem CID2128498
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide
SMILESCc1nnc(NC(=O)c2oc3c(ccc4ccccc43)c2C)s1
InChIInChI=1S/C17H13N3O2S/c1-9-12-8-7-11-5-3-4-6-13(11)15(12)22-14(9)16(21)18-17-20-19-10(2)23-17/h3-8H,1-2H3,(H,18,20,21)
InChIKeyALHMAOFLZSVAGD-UHFFFAOYSA-N
XLogP4.31
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide (CID 2128498) is 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide is Cc1nnc(NC(=O)c2oc3c(ccc4ccccc43)c2C)s1.
What is the InChIKey of 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide?
The InChIKey is ALHMAOFLZSVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-9-12-8-7-11-5-3-4-6-13(11)15(12)22-14(9)16(21)18-17-20-19-10(2)23-17/h3-8H,1-2H3,(H,18,20,21).
What are the key properties of 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide?
3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide has a molecular weight of 323.38 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide is sourced from PubChem (CID 2128498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).