[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium

C18H23N4O2S2+ — CID 2536608

IUPAC[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCCOC(=O)c1sc2ncnc(NC[C@@H](c3cccs3)[NH+](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)/p+1/t12-/m0/s1
InChIKeyJZEWNXLPVCBZMQ-LBPRGKRZSA-O
MW391.54 g/mol
LogP2.54
Rot. Bonds7

About [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 2536608) has the molecular formula C18H23N4O2S2+ and a molecular weight of 391.54 g/mol. Its IUPAC name is [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID2536608
Molecular FormulaC18H23N4O2S2+
Molecular Weight391.54 g/mol
Exact Mass391.13
IUPAC Name[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCCOC(=O)c1sc2ncnc(NC[C@@H](c3cccs3)[NH+](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)/p+1/t12-/m0/s1
InChIKeyJZEWNXLPVCBZMQ-LBPRGKRZSA-O
XLogP2.54
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26471225
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 5-methyl-4-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47075081
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 51086961
ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133392940
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2239208

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium (CID 2536608) is [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium is CCOC(=O)c1sc2ncnc(NC[C@@H](c3cccs3)[NH+](C)C)c2c1C.
What is the InChIKey of [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is JZEWNXLPVCBZMQ-LBPRGKRZSA-O. 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)/p+1/t12-/m0/s1.
What are the key properties of [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 391.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 2536608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).