N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H22N2OS — CID 5302819

IUPACN-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(CCc2ccncc2)c1)c1csc2c1CCCC2
InChIInChI=1S/C22H22N2OS/c25-22(20-15-26-21-7-2-1-6-19(20)21)24-18-5-3-4-17(14-18)9-8-16-10-12-23-13-11-16/h3-5,10-15H,1-2,6-9H2,(H,24,25)
InChIKeyDOAMYOKQSRHGGY-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.06
Rot. Bonds5

About N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5302819) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5302819
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC NameN-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(CCc2ccncc2)c1)c1csc2c1CCCC2
InChIInChI=1S/C22H22N2OS/c25-22(20-15-26-21-7-2-1-6-19(20)21)24-18-5-3-4-17(14-18)9-8-16-10-12-23-13-11-16/h3-5,10-15H,1-2,6-9H2,(H,24,25)
InChIKeyDOAMYOKQSRHGGY-UHFFFAOYSA-N
XLogP5.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5302819) is N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccc(CCc2ccncc2)c1)c1csc2c1CCCC2.
What is the InChIKey of N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DOAMYOKQSRHGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c25-22(20-15-26-21-7-2-1-6-19(20)21)24-18-5-3-4-17(14-18)9-8-16-10-12-23-13-11-16/h3-5,10-15H,1-2,6-9H2,(H,24,25).
What are the key properties of N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 362.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-pyridin-4-ylethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5302819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).