N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide

C17H16N2OS — CID 6469624

IUPACN-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)c1csc2ccccc12
InChIInChI=1S/C17H16N2OS/c1-2-19(11-13-7-9-18-10-8-13)17(20)15-12-21-16-6-4-3-5-14(15)16/h3-10,12H,2,11H2,1H3
InChIKeyZZYJMMASLZZEKJ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.96
Rot. Bonds4

About N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide

N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide (PubChem CID 6469624) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide
PubChem CID6469624
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)c1csc2ccccc12
InChIInChI=1S/C17H16N2OS/c1-2-19(11-13-7-9-18-10-8-13)17(20)15-12-21-16-6-4-3-5-14(15)16/h3-10,12H,2,11H2,1H3
InChIKeyZZYJMMASLZZEKJ-UHFFFAOYSA-N
XLogP3.96
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide (CID 6469624) is N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide is CCN(Cc1ccncc1)C(=O)c1csc2ccccc12.
What is the InChIKey of N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide?
The InChIKey is ZZYJMMASLZZEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-2-19(11-13-7-9-18-10-8-13)17(20)15-12-21-16-6-4-3-5-14(15)16/h3-10,12H,2,11H2,1H3.
What are the key properties of N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide?
N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6469624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).