N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide

C15H15N3O2S — CID 17455171

IUPACN-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2ccn(C)n2)oc2ccccc12
InChIInChI=1S/C15H15N3O2S/c1-18-8-7-13(17-18)16-15(19)14-11(9-21-2)10-5-3-4-6-12(10)20-14/h3-8H,9H2,1-2H3,(H,16,17,19)
InChIKeyKJWPJVWUMIOSRR-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.28
Rot. Bonds4

About N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 17455171) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID17455171
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)Nc2ccn(C)n2)oc2ccccc12
InChIInChI=1S/C15H15N3O2S/c1-18-8-7-13(17-18)16-15(19)14-11(9-21-2)10-5-3-4-6-12(10)20-14/h3-8H,9H2,1-2H3,(H,16,17,19)
InChIKeyKJWPJVWUMIOSRR-UHFFFAOYSA-N
XLogP3.28
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 17455171) is N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide is CSCc1c(C(=O)Nc2ccn(C)n2)oc2ccccc12.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is KJWPJVWUMIOSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-18-8-7-13(17-18)16-15(19)14-11(9-21-2)10-5-3-4-6-12(10)20-14/h3-8H,9H2,1-2H3,(H,16,17,19).
What are the key properties of N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17455171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).