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

C15H15N3O2S — CID 2971259

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)no1
InChIInChI=1S/C15H15N3O2S/c1-8-3-4-10-11(7-16)15(21-13(10)5-8)17-14(19)12-6-9(2)20-18-12/h6,8H,3-5H2,1-2H3,(H,17,19)
InChIKeyWRUYVPAPSGQSGG-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.29
Rot. Bonds2

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 2971259) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID2971259
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)no1
InChIInChI=1S/C15H15N3O2S/c1-8-3-4-10-11(7-16)15(21-13(10)5-8)17-14(19)12-6-9(2)20-18-12/h6,8H,3-5H2,1-2H3,(H,17,19)
InChIKeyWRUYVPAPSGQSGG-UHFFFAOYSA-N
XLogP3.29
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.29
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)-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide (CID 2971259) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)no1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is WRUYVPAPSGQSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-8-3-4-10-11(7-16)15(21-13(10)5-8)17-14(19)12-6-9(2)20-18-12/h6,8H,3-5H2,1-2H3,(H,17,19).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 3.29, 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)-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 2971259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).