methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate

C18H14N4O4S2 — CID 24899936

IUPACmethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIInChI=1S/C18H14N4O4S2/c1-8-7-11(23)22(17(8)24)21-15-12-9(2)13(18(25)26-3)28-16(12)20-14(19-15)10-5-4-6-27-10/h4-7H,1-3H3,(H,19,20,21)
InChIKeyJEKBAXDTXLAZIB-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.16
Rot. Bonds4

About methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24899936) has the molecular formula C18H14N4O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24899936
Molecular FormulaC18H14N4O4S2
Molecular Weight414.47 g/mol
Exact Mass414.05
IUPAC Namemethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIInChI=1S/C18H14N4O4S2/c1-8-7-11(23)22(17(8)24)21-15-12-9(2)13(18(25)26-3)28-16(12)20-14(19-15)10-5-4-6-27-10/h4-7H,1-3H3,(H,19,20,21)
InChIKeyJEKBAXDTXLAZIB-UHFFFAOYSA-N
XLogP3.16
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.16
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 methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate (CID 24899936) is methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C.
What is the InChIKey of methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JEKBAXDTXLAZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S2/c1-8-7-11(23)22(17(8)24)21-15-12-9(2)13(18(25)26-3)28-16(12)20-14(19-15)10-5-4-6-27-10/h4-7H,1-3H3,(H,19,20,21).
What are the key properties of methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24899936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).