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

C19H26N3O3S+ — CID 9230457

IUPACtrans-[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
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C19H25N3O3S/c1-10-6-11(10)17(24)25-9-14(23)21-16-13(8-20)12-7-18(2,3)22-19(4,5)15(12)26-16/h10-11,22H,6-7,9H2,1-5H3,(H,21,23)/p+1/t10-,11-/m0/s1
InChIKeyXRFHLGBNUOXHLR-QWRGUYRKSA-O
MW376.50 g/mol
LogP1.89
Rot. Bonds4

About 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

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 (PubChem CID 9230457) has the molecular formula C19H26N3O3S+ and a molecular weight of 376.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-[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
PubChem CID9230457
Molecular FormulaC19H26N3O3S+
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Nametrans-[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
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C19H25N3O3S/c1-10-6-11(10)17(24)25-9-14(23)21-16-13(8-20)12-7-18(2,3)22-19(4,5)15(12)26-16/h10-11,22H,6-7,9H2,1-5H3,(H,21,23)/p+1/t10-,11-/m0/s1
InChIKeyXRFHLGBNUOXHLR-QWRGUYRKSA-O
XLogP1.89
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921049
[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
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)thiophene-2-carboxamide
CID 6957449
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
CID 7166808
[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
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-(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
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645567
dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 7873029
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C.
What is the InChIKey of 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?
The InChIKey is XRFHLGBNUOXHLR-QWRGUYRKSA-O. The full InChI is InChI=1S/C19H25N3O3S/c1-10-6-11(10)17(24)25-9-14(23)21-16-13(8-20)12-7-18(2,3)22-19(4,5)15(12)26-16/h10-11,22H,6-7,9H2,1-5H3,(H,21,23)/p+1/t10-,11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 376.50 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9230457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).