N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide

C21H26N3O2S+ — CID 7166808

IUPACN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1
InChIInChI=1S/C21H25N3O2S/c1-6-26-14-9-7-13(8-10-14)18(25)23-19-16(12-22)15-11-20(2,3)24-21(4,5)17(15)27-19/h7-10,24H,6,11H2,1-5H3,(H,23,25)/p+1
InChIKeyNVGSULIFKYPPSS-UHFFFAOYSA-O
MW384.53 g/mol
LogP3.40
Rot. Bonds4

About N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide

N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide (PubChem CID 7166808) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
PubChem CID7166808
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC NameN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1
InChIInChI=1S/C21H25N3O2S/c1-6-26-14-9-7-13(8-10-14)18(25)23-19-16(12-22)15-11-20(2,3)24-21(4,5)17(15)27-19/h7-10,24H,6,11H2,1-5H3,(H,23,25)/p+1
InChIKeyNVGSULIFKYPPSS-UHFFFAOYSA-O
XLogP3.40
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide with MolForge

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Related Compounds

4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
CID 7163966
2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163926
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7166801
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)thiophene-2-carboxamide
CID 6957449
4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 5100749
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-(2-methylphenoxy)acetamide
CID 7315835
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 9490914
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8769807
trans-[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230457
cis-[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230455
(3R)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7166818
4-acetyl-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 4192818

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide?
The IUPAC name of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide (CID 7166808) is N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide?
The canonical SMILES for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1.
What is the InChIKey of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide?
The InChIKey is NVGSULIFKYPPSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-6-26-14-9-7-13(8-10-14)18(25)23-19-16(12-22)15-11-20(2,3)24-21(4,5)17(15)27-19/h7-10,24H,6,11H2,1-5H3,(H,23,25)/p+1.
What are the key properties of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide?
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide has a molecular weight of 384.53 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide is sourced from PubChem (CID 7166808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).