ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C23H28N4O3S2 — CID 24981559

IUPACethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C23H28N4O3S2/c1-6-30-20(29)17-13-11-22(2,3)27-23(4,5)18(13)32-19(17)26-16(28)12-31-21-24-14-9-7-8-10-15(14)25-21/h7-10,27H,6,11-12H2,1-5H3,(H,24,25)(H,26,28)
InChIKeyJXLACGULGLJLIQ-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.69
Rot. Bonds6

About ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 24981559) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID24981559
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Nameethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C23H28N4O3S2/c1-6-30-20(29)17-13-11-22(2,3)27-23(4,5)18(13)32-19(17)26-16(28)12-31-21-24-14-9-7-8-10-15(14)25-21/h7-10,27H,6,11-12H2,1-5H3,(H,24,25)(H,26,28)
InChIKeyJXLACGULGLJLIQ-UHFFFAOYSA-N
XLogP4.69
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 24981559) is ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is JXLACGULGLJLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-6-30-20(29)17-13-11-22(2,3)27-23(4,5)18(13)32-19(17)26-16(28)12-31-21-24-14-9-7-8-10-15(14)25-21/h7-10,27H,6,11-12H2,1-5H3,(H,24,25)(H,26,28).
What are the key properties of ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 472.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 24981559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).