N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C17H14N2OS — CID 112723316

IUPACN-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESN#CCc1ccc(NC(=O)C2Cc3ccccc3S2)cc1
InChIInChI=1S/C17H14N2OS/c18-10-9-12-5-7-14(8-6-12)19-17(20)16-11-13-3-1-2-4-15(13)21-16/h1-8,16H,9,11H2,(H,19,20)
InChIKeyCTRYGTSJHNSBDS-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.41
Rot. Bonds3

About N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 112723316) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID112723316
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC NameN-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESN#CCc1ccc(NC(=O)C2Cc3ccccc3S2)cc1
InChIInChI=1S/C17H14N2OS/c18-10-9-12-5-7-14(8-6-12)19-17(20)16-11-13-3-1-2-4-15(13)21-16/h1-8,16H,9,11H2,(H,19,20)
InChIKeyCTRYGTSJHNSBDS-UHFFFAOYSA-N
XLogP3.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 112723316) is N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is N#CCc1ccc(NC(=O)C2Cc3ccccc3S2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is CTRYGTSJHNSBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-10-9-12-5-7-14(8-6-12)19-17(20)16-11-13-3-1-2-4-15(13)21-16/h1-8,16H,9,11H2,(H,19,20).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112723316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).