ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C20H28N4O4S — CID 6617006

IUPACethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CC(=O)OC)nc(NCC3CCCN3CC)c2c1C
InChIInChI=1S/C20H28N4O4S/c1-5-24-9-7-8-13(24)11-21-18-16-12(3)17(20(26)28-6-2)29-19(16)23-14(22-18)10-15(25)27-4/h13H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyGKKUUUUGLZYZSG-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.79
Rot. Bonds8

About ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 6617006) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID6617006
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nameethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CC(=O)OC)nc(NCC3CCCN3CC)c2c1C
InChIInChI=1S/C20H28N4O4S/c1-5-24-9-7-8-13(24)11-21-18-16-12(3)17(20(26)28-6-2)29-19(16)23-14(22-18)10-15(25)27-4/h13H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyGKKUUUUGLZYZSG-UHFFFAOYSA-N
XLogP2.79
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 6617006) is ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCC3CCCN3CC)c2c1C.
What is the InChIKey of ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GKKUUUUGLZYZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-5-24-9-7-8-13(24)11-21-18-16-12(3)17(20(26)28-6-2)29-19(16)23-14(22-18)10-15(25)27-4/h13H,5-11H2,1-4H3,(H,21,22,23).
What are the key properties of ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethylpyrrolidin-2-yl)methylamino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 6617006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).