N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide

C19H20N2OS — CID 1225338

IUPACN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide
SMILESCc1sc(NC(=O)C2CCCCC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C19H20N2OS/c1-13-17(14-8-4-2-5-9-14)16(12-20)19(23-13)21-18(22)15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,21,22)
InChIKeyJASULDRJKSUGFU-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.11
Rot. Bonds3

About N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide

N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide (PubChem CID 1225338) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide
PubChem CID1225338
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide
SMILESCc1sc(NC(=O)C2CCCCC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C19H20N2OS/c1-13-17(14-8-4-2-5-9-14)16(12-20)19(23-13)21-18(22)15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,21,22)
InChIKeyJASULDRJKSUGFU-UHFFFAOYSA-N
XLogP5.11
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide?
The IUPAC name of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide (CID 1225338) is N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide is Cc1sc(NC(=O)C2CCCCC2)c(C#N)c1-c1ccccc1.
What is the InChIKey of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide?
The InChIKey is JASULDRJKSUGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-13-17(14-8-4-2-5-9-14)16(12-20)19(23-13)21-18(22)15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,21,22).
What are the key properties of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide?
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide has a molecular weight of 324.45 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 1225338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).