ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C24H30N5O3S2+ — CID 2714648

IUPACethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C24H29N5O3S2/c1-6-32-21(31)18-16-12-23(2,3)28-24(4,5)19(16)34-20(18)26-17(30)13-33-22-27-25-14-29(22)15-10-8-7-9-11-15/h7-11,14,28H,6,12-13H2,1-5H3,(H,26,30)/p+1
InChIKeyWAYDHAULOOPACB-UHFFFAOYSA-O
MW500.67 g/mol
LogP3.37
Rot. Bonds7

About ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 2714648) has the molecular formula C24H30N5O3S2+ and a molecular weight of 500.67 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID2714648
Molecular FormulaC24H30N5O3S2+
Molecular Weight500.67 g/mol
Exact Mass500.18
IUPAC Nameethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C24H29N5O3S2/c1-6-32-21(31)18-16-12-23(2,3)28-24(4,5)19(16)34-20(18)26-17(30)13-33-22-27-25-14-29(22)15-10-8-7-9-11-15/h7-11,14,28H,6,12-13H2,1-5H3,(H,26,30)/p+1
InChIKeyWAYDHAULOOPACB-UHFFFAOYSA-O
XLogP3.37
TPSA102.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2572914
ethyl 2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4819199
ethyl 5-methyl-4-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16529698
ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644060
ethyl 5,5,7,7-tetramethyl-2-(thiophene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163954
ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 27999828
5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7166727
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17460925
ethyl 2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8987861
ethyl 2-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994790
ethyl (6R)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988018

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 2714648) is ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is WAYDHAULOOPACB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N5O3S2/c1-6-32-21(31)18-16-12-23(2,3)28-24(4,5)19(16)34-20(18)26-17(30)13-33-22-27-25-14-29(22)15-10-8-7-9-11-15/h7-11,14,28H,6,12-13H2,1-5H3,(H,26,30)/p+1.
What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 500.67 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 2714648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).