ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C21H26N4O2S2 — CID 2090719

IUPACethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCN(C)C)c2c1C
InChIInChI=1S/C21H26N4O2S2/c1-5-27-21(26)18-14(2)17-19(22-11-12-25(3)4)23-16(24-20(17)29-18)13-28-15-9-7-6-8-10-15/h6-10H,5,11-13H2,1-4H3,(H,22,23,24)
InChIKeyYLYQGWVQALITSD-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.44
Rot. Bonds9

About ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2090719) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2090719
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Nameethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCN(C)C)c2c1C
InChIInChI=1S/C21H26N4O2S2/c1-5-27-21(26)18-14(2)17-19(22-11-12-25(3)4)23-16(24-20(17)29-18)13-28-15-9-7-6-8-10-15/h6-10H,5,11-13H2,1-4H3,(H,22,23,24)
InChIKeyYLYQGWVQALITSD-UHFFFAOYSA-N
XLogP4.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2090719) is ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCN(C)C)c2c1C.
What is the InChIKey of ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YLYQGWVQALITSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-5-27-21(26)18-14(2)17-19(22-11-12-25(3)4)23-16(24-20(17)29-18)13-28-15-9-7-6-8-10-15/h6-10H,5,11-13H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 430.60 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2090719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).