N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

C23H22N4O2S — CID 163547420

IUPACN-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
SMILESC=NCc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)Cc1ccccn1)C2
InChIInChI=1S/C23H22N4O2S/c1-24-14-19-18-10-12-27(21(28)13-17-9-5-6-11-25-17)15-20(18)30-23(19)26-22(29)16-7-3-2-4-8-16/h2-9,11H,1,10,12-15H2,(H,26,29)
InChIKeyFGGCEUSGIROZDZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.72
Rot. Bonds6

About N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 163547420) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
PubChem CID163547420
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
SMILESC=NCc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)Cc1ccccn1)C2
InChIInChI=1S/C23H22N4O2S/c1-24-14-19-18-10-12-27(21(28)13-17-9-5-6-11-25-17)15-20(18)30-23(19)26-22(29)16-7-3-2-4-8-16/h2-9,11H,1,10,12-15H2,(H,26,29)
InChIKeyFGGCEUSGIROZDZ-UHFFFAOYSA-N
XLogP3.72
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?
The IUPAC name of N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 163547420) is N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.
What is the SMILES notation for N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?
The canonical SMILES for N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is C=NCc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)Cc1ccccn1)C2.
What is the InChIKey of N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?
The InChIKey is FGGCEUSGIROZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-24-14-19-18-10-12-27(21(28)13-17-9-5-6-11-25-17)15-20(18)30-23(19)26-22(29)16-7-3-2-4-8-16/h2-9,11H,1,10,12-15H2,(H,26,29).
What are the key properties of N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?
N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 418.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(methylideneamino)methyl]-6-(2-pyridin-2-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 163547420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).