N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide

C15H16N4OS — CID 4771811

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cnn(C)c3)c2C#N)C1
InChIInChI=1S/C15H16N4OS/c1-9-3-4-11-12(6-16)15(21-13(11)5-9)18-14(20)10-7-17-19(2)8-10/h7-9H,3-5H2,1-2H3,(H,18,20)
InChIKeyWBXOMBPTUTYLIU-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.73
Rot. Bonds2

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 4771811) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide
PubChem CID4771811
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cnn(C)c3)c2C#N)C1
InChIInChI=1S/C15H16N4OS/c1-9-3-4-11-12(6-16)15(21-13(11)5-9)18-14(20)10-7-17-19(2)8-10/h7-9H,3-5H2,1-2H3,(H,18,20)
InChIKeyWBXOMBPTUTYLIU-UHFFFAOYSA-N
XLogP2.73
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide (CID 4771811) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide is CC1CCc2c(sc(NC(=O)c3cnn(C)c3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is WBXOMBPTUTYLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9-3-4-11-12(6-16)15(21-13(11)5-9)18-14(20)10-7-17-19(2)8-10/h7-9H,3-5H2,1-2H3,(H,18,20).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 300.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 4771811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).