ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C18H22N4O2S2 — CID 2998267

IUPACethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C
InChIInChI=1S/C18H22N4O2S2/c1-5-24-18(23)15-11(2)14-16(20-10-21-17(14)26-15)19-9-12(22(3)4)13-7-6-8-25-13/h6-8,10,12H,5,9H2,1-4H3,(H,19,20,21)
InChIKeyJZEWNXLPVCBZMQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.95
Rot. Bonds7

About ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2998267) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2998267
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Nameethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C
InChIInChI=1S/C18H22N4O2S2/c1-5-24-18(23)15-11(2)14-16(20-10-21-17(14)26-15)19-9-12(22(3)4)13-7-6-8-25-13/h6-8,10,12H,5,9H2,1-4H3,(H,19,20,21)
InChIKeyJZEWNXLPVCBZMQ-UHFFFAOYSA-N
XLogP3.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2998267) is ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C.
What is the InChIKey of ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JZEWNXLPVCBZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-5-24-18(23)15-11(2)14-16(20-10-21-17(14)26-15)19-9-12(22(3)4)13-7-6-8-25-13/h6-8,10,12H,5,9H2,1-4H3,(H,19,20,21).
What are the key properties of ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2998267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).