ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C19H20N4O4S2 — CID 646857

IUPACethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3cccnc3n2C)sc(C(C)=O)c1C
InChIInChI=1S/C19H20N4O4S2/c1-5-27-18(26)14-10(2)15(11(3)24)29-17(14)22-13(25)9-28-19-21-12-7-6-8-20-16(12)23(19)4/h6-8H,5,9H2,1-4H3,(H,22,25)
InChIKeyYPKNPIXLDYZYKG-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.45
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 646857) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID646857
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3cccnc3n2C)sc(C(C)=O)c1C
InChIInChI=1S/C19H20N4O4S2/c1-5-27-18(26)14-10(2)15(11(3)24)29-17(14)22-13(25)9-28-19-21-12-7-6-8-20-16(12)23(19)4/h6-8H,5,9H2,1-4H3,(H,22,25)
InChIKeyYPKNPIXLDYZYKG-UHFFFAOYSA-N
XLogP3.45
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 646857) is ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3cccnc3n2C)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is YPKNPIXLDYZYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-5-27-18(26)14-10(2)15(11(3)24)29-17(14)22-13(25)9-28-19-21-12-7-6-8-20-16(12)23(19)4/h6-8H,5,9H2,1-4H3,(H,22,25).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 646857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).