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

C19H16N4O4S2 — CID 69404079

IUPACmethyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIInChI=1S/C19H16N4O4S2/c1-9-7-13(24)23(19(9)26)22-17-15-10(2)12(8-14(25)27-3)29-18(15)21-16(20-17)11-5-4-6-28-11/h4-7H,8H2,1-3H3,(H,20,21,22)
InChIKeyVRNPMAOCAAMMQG-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.09
Rot. Bonds5

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

methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate (PubChem CID 69404079) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate
PubChem CID69404079
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Namemethyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIInChI=1S/C19H16N4O4S2/c1-9-7-13(24)23(19(9)26)22-17-15-10(2)12(8-14(25)27-3)29-18(15)21-16(20-17)11-5-4-6-28-11/h4-7H,8H2,1-3H3,(H,20,21,22)
InChIKeyVRNPMAOCAAMMQG-UHFFFAOYSA-N
XLogP3.09
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.09
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 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate (CID 69404079) is methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate is COC(=O)Cc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C.
What is the InChIKey of methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate?
The InChIKey is VRNPMAOCAAMMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-9-7-13(24)23(19(9)26)22-17-15-10(2)12(8-14(25)27-3)29-18(15)21-16(20-17)11-5-4-6-28-11/h4-7H,8H2,1-3H3,(H,20,21,22).
What are the key properties of methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate?
methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate has a molecular weight of 428.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 69404079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).