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

C14H13N3O2S — CID 3239681

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIInChI=1S/C14H13N3O2S/c1-8-6-11(17-19-8)13(18)16-14-10(7-15)9-4-2-3-5-12(9)20-14/h6H,2-5H2,1H3,(H,16,18)
InChIKeyZSSNHLJWIDWUJU-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.05
Rot. Bonds2

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 3239681) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID3239681
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIInChI=1S/C14H13N3O2S/c1-8-6-11(17-19-8)13(18)16-14-10(7-15)9-4-2-3-5-12(9)20-14/h6H,2-5H2,1H3,(H,16,18)
InChIKeyZSSNHLJWIDWUJU-UHFFFAOYSA-N
XLogP3.05
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide (CID 3239681) is N-(3-cyano-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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is ZSSNHLJWIDWUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8-6-11(17-19-8)13(18)16-14-10(7-15)9-4-2-3-5-12(9)20-14/h6H,2-5H2,1H3,(H,16,18).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3239681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).