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

C16H13FN2OS — CID 579429

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide
SMILESN#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C16H13FN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(H,19,20)
InChIKeyONINFKOEYCCERZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.89
Rot. Bonds2

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide (PubChem CID 579429) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide
PubChem CID579429
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide
SMILESN#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C16H13FN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(H,19,20)
InChIKeyONINFKOEYCCERZ-UHFFFAOYSA-N
XLogP3.89
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-4-fluorobenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide (CID 579429) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide is N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide?
The InChIKey is ONINFKOEYCCERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(H,19,20).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide has a molecular weight of 300.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 579429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).