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

C19H16N4O4S2 — CID 90644118

IUPACethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIInChI=1S/C19H16N4O4S2/c1-3-27-14(25)8-11-9-29-18-15(11)17(20-16(21-18)12-5-4-6-28-12)22-23-13(24)7-10(2)19(23)26/h4-7,9H,3,8H2,1-2H3,(H,20,21,22)
InChIKeyVWZSYXDONRXWOK-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.17
Rot. Bonds6

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

ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate (PubChem CID 90644118) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate
PubChem CID90644118
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Nameethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIInChI=1S/C19H16N4O4S2/c1-3-27-14(25)8-11-9-29-18-15(11)17(20-16(21-18)12-5-4-6-28-12)22-23-13(24)7-10(2)19(23)26/h4-7,9H,3,8H2,1-2H3,(H,20,21,22)
InChIKeyVWZSYXDONRXWOK-UHFFFAOYSA-N
XLogP3.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.17
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 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate (CID 90644118) is ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate is CCOC(=O)Cc1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12.
What is the InChIKey of ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate?
The InChIKey is VWZSYXDONRXWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-3-27-14(25)8-11-9-29-18-15(11)17(20-16(21-18)12-5-4-6-28-12)22-23-13(24)7-10(2)19(23)26/h4-7,9H,3,8H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate?
ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate has a molecular weight of 428.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 90644118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).