(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

C21H24N3O3S+ — CID 7166818

IUPAC(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
SMILESCC1(C)Cc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C#N)C(C)(C)[NH2+]1
InChIInChI=1S/C21H23N3O3S/c1-20(2)9-12-13(10-22)19(28-17(12)21(3,4)24-20)23-18(25)16-11-26-14-7-5-6-8-15(14)27-16/h5-8,16,24H,9,11H2,1-4H3,(H,23,25)/p+1/t16-/m1/s1
InChIKeyWXLGUAVYBKMKPX-MRXNPFEDSA-O
MW398.51 g/mol
LogP2.53
Rot. Bonds2

About (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

(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 (PubChem CID 7166818) has the molecular formula C21H24N3O3S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7166818
Molecular FormulaC21H24N3O3S+
Molecular Weight398.51 g/mol
Exact Mass398.15
IUPAC Name(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
SMILESCC1(C)Cc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C#N)C(C)(C)[NH2+]1
InChIInChI=1S/C21H23N3O3S/c1-20(2)9-12-13(10-22)19(28-17(12)21(3,4)24-20)23-18(25)16-11-26-14-7-5-6-8-15(14)27-16/h5-8,16,24H,9,11H2,1-4H3,(H,23,25)/p+1/t16-/m1/s1
InChIKeyWXLGUAVYBKMKPX-MRXNPFEDSA-O
XLogP2.53
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
CID 7163966
(3R)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7163912
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
(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7192367
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
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7925546
(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2593408
N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 54904447
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
(3R)-N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7287217

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)Cc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C#N)C(C)(C)[NH2+]1.
What is the InChIKey of (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?
The InChIKey is WXLGUAVYBKMKPX-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H23N3O3S/c1-20(2)9-12-13(10-22)19(28-17(12)21(3,4)24-20)23-18(25)16-11-26-14-7-5-6-8-15(14)27-16/h5-8,16,24H,9,11H2,1-4H3,(H,23,25)/p+1/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.51 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7166818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).