ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate

C18H14N4O4S2 — CID 24899174

IUPACethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIInChI=1S/C18H14N4O4S2/c1-3-26-18(25)10-8-28-16-13(10)15(19-14(20-16)11-5-4-6-27-11)21-22-12(23)7-9(2)17(22)24/h4-8H,3H2,1-2H3,(H,19,20,21)
InChIKeyXYYHXMBTJCGTHP-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.24
Rot. Bonds5

About ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 24899174) has the molecular formula C18H14N4O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID24899174
Molecular FormulaC18H14N4O4S2
Molecular Weight414.47 g/mol
Exact Mass414.05
IUPAC Nameethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIInChI=1S/C18H14N4O4S2/c1-3-26-18(25)10-8-28-16-13(10)15(19-14(20-16)11-5-4-6-27-11)21-22-12(23)7-9(2)17(22)24/h4-8H,3H2,1-2H3,(H,19,20,21)
InChIKeyXYYHXMBTJCGTHP-UHFFFAOYSA-N
XLogP3.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate (CID 24899174) is ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12.
What is the InChIKey of ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is XYYHXMBTJCGTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S2/c1-3-26-18(25)10-8-28-16-13(10)15(19-14(20-16)11-5-4-6-27-11)21-22-12(23)7-9(2)17(22)24/h4-8H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 24899174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).