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

C24H21N3O3S — CID 86954166

IUPAC3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide
SMILESN#Cc1ccc(OCc2cccc(C(=O)NCC(=O)N3CCc4sccc4C3)c2)cc1
InChIInChI=1S/C24H21N3O3S/c25-13-17-4-6-21(7-5-17)30-16-18-2-1-3-19(12-18)24(29)26-14-23(28)27-10-8-22-20(15-27)9-11-31-22/h1-7,9,11-12H,8,10,14-16H2,(H,26,29)
InChIKeyXROYRBZFBMKUBM-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.51
Rot. Bonds6

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

3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide (PubChem CID 86954166) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide
PubChem CID86954166
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide
SMILESN#Cc1ccc(OCc2cccc(C(=O)NCC(=O)N3CCc4sccc4C3)c2)cc1
InChIInChI=1S/C24H21N3O3S/c25-13-17-4-6-21(7-5-17)30-16-18-2-1-3-19(12-18)24(29)26-14-23(28)27-10-8-22-20(15-27)9-11-31-22/h1-7,9,11-12H,8,10,14-16H2,(H,26,29)
InChIKeyXROYRBZFBMKUBM-UHFFFAOYSA-N
XLogP3.51
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-cyanophenoxy)methyl]-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111539373
4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-nitrobenzonitrile
CID 133285288
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
3-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 110712456
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18140355
4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 86957431
4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid
CID 123285265
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]benzamide
CID 17461255
N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 63248082
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxyphenoxy)ethanone
CID 42470135

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide?
The IUPAC name of 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide (CID 86954166) is 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide?
The canonical SMILES for 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide is N#Cc1ccc(OCc2cccc(C(=O)NCC(=O)N3CCc4sccc4C3)c2)cc1.
What is the InChIKey of 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide?
The InChIKey is XROYRBZFBMKUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c25-13-17-4-6-21(7-5-17)30-16-18-2-1-3-19(12-18)24(29)26-14-23(28)27-10-8-22-20(15-27)9-11-31-22/h1-7,9,11-12H,8,10,14-16H2,(H,26,29).
What are the key properties of 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide?
3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide has a molecular weight of 431.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenoxy)methyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 86954166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).