ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C20H26N4O3S2 — CID 24819693

IUPACethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C20H26N4O3S2/c1-6-27-17(26)14-12-10-19(2,3)24-20(4,5)15(12)29-16(14)23-13(25)11-28-18-21-8-7-9-22-18/h7-9,24H,6,10-11H2,1-5H3,(H,23,25)
InChIKeyHXVRUNOWHILEAA-UHFFFAOYSA-N
MW434.59 g/mol
LogP3.61
Rot. Bonds6

About ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 24819693) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID24819693
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Nameethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C20H26N4O3S2/c1-6-27-17(26)14-12-10-19(2,3)24-20(4,5)15(12)29-16(14)23-13(25)11-28-18-21-8-7-9-22-18/h7-9,24H,6,10-11H2,1-5H3,(H,23,25)
InChIKeyHXVRUNOWHILEAA-UHFFFAOYSA-N
XLogP3.61
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-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 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 24819693) is ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HXVRUNOWHILEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-6-27-17(26)14-12-10-19(2,3)24-20(4,5)15(12)29-16(14)23-13(25)11-28-18-21-8-7-9-22-18/h7-9,24H,6,10-11H2,1-5H3,(H,23,25).
What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 5,5,7,7-tetramethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 434.59 g/mol, XLogP of 3.61, 6 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-pyrimidin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 24819693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).