2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide

C20H22N6O4S — CID 11662205

IUPAC2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(/C(=N\OCCN3CCCC3=O)c3ccco3)nc(N)nc2s1
InChIInChI=1S/C20H22N6O4S/c1-2-22-18(28)14-11-12-16(23-20(21)24-19(12)31-14)17(13-5-4-9-29-13)25-30-10-8-26-7-3-6-15(26)27/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,22,28)(H2,21,23,24)/b25-17-
InChIKeyOEGRAYFKYIPWBO-UQQQWYQISA-N
MW442.50 g/mol
LogP2.01
Rot. Bonds8

About 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11662205) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11662205
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(/C(=N\OCCN3CCCC3=O)c3ccco3)nc(N)nc2s1
InChIInChI=1S/C20H22N6O4S/c1-2-22-18(28)14-11-12-16(23-20(21)24-19(12)31-14)17(13-5-4-9-29-13)25-30-10-8-26-7-3-6-15(26)27/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,22,28)(H2,21,23,24)/b25-17-
InChIKeyOEGRAYFKYIPWBO-UQQQWYQISA-N
XLogP2.01
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 11662205) is 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1cc2c(/C(=N\OCCN3CCCC3=O)c3ccco3)nc(N)nc2s1.
What is the InChIKey of 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OEGRAYFKYIPWBO-UQQQWYQISA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-2-22-18(28)14-11-12-16(23-20(21)24-19(12)31-14)17(13-5-4-9-29-13)25-30-10-8-26-7-3-6-15(26)27/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,22,28)(H2,21,23,24)/b25-17-.
What are the key properties of 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-ethyl-4-[(E)-C-(furan-2-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11662205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).