1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

C15H12N2O3S — CID 70007729

IUPAC1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNC(=O)C1=Cc2c(Cc3ccccn3)cccc2S1(=O)=O
InChIInChI=1S/C15H12N2O3S/c16-15(18)14-9-12-10(8-11-5-1-2-7-17-11)4-3-6-13(12)21(14,19)20/h1-7,9H,8H2,(H2,16,18)
InChIKeyQXRKIWRUVRNJNN-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.29
Rot. Bonds3

About 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 70007729) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID70007729
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNC(=O)C1=Cc2c(Cc3ccccn3)cccc2S1(=O)=O
InChIInChI=1S/C15H12N2O3S/c16-15(18)14-9-12-10(8-11-5-1-2-7-17-11)4-3-6-13(12)21(14,19)20/h1-7,9H,8H2,(H2,16,18)
InChIKeyQXRKIWRUVRNJNN-UHFFFAOYSA-N
XLogP1.29
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(pyridin-2-ylmethyl)pyridazine-3-carboxamide
CID 140674287
2-amino-N-oxo-3-(pyridin-2-ylmethyl)benzamide
CID 174567359
molecular hydrogen;2-pyridin-2-ylacetamide
CID 145224814
benzene-1,2-diamine;2-(pyridin-2-ylmethyl)phenol
CID 175372198
5-hydroxy-8-(pyridin-2-ylmethyl)-9H-carbazole-4-carboxamide
CID 67568148
2-(3-pyridin-2-ylpropyl)benzamide
CID 173328031
pyridin-2-ylmethanol;vanadium
CID 176962038
4-fluoro-3-(pyridin-2-ylmethyl)benzoic acid
CID 107957284
2-fluoro-6-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 43442825
CID 131857449
CID 131857449
[4-(pyridin-2-ylmethyl)phenyl] carbamate
CID 174850668
5-fluoro-2-(pyridin-2-ylmethyl)phenol
CID 83129937

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 70007729) is 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is NC(=O)C1=Cc2c(Cc3ccccn3)cccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QXRKIWRUVRNJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c16-15(18)14-9-12-10(8-11-5-1-2-7-17-11)4-3-6-13(12)21(14,19)20/h1-7,9H,8H2,(H2,16,18).
What are the key properties of 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70007729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).