ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H23N5O2S — CID 133277331

IUPACethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NC(C)c3nc4ccccc4n3CC)c2c1C
InChIInChI=1S/C21H23N5O2S/c1-5-26-15-10-8-7-9-14(15)25-19(26)13(4)24-18-16-12(3)17(21(27)28-6-2)29-20(16)23-11-22-18/h7-11,13H,5-6H2,1-4H3,(H,22,23,24)
InChIKeyHGLQMRYNIMNGOK-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.72
Rot. Bonds6

About ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133277331) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133277331
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Nameethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NC(C)c3nc4ccccc4n3CC)c2c1C
InChIInChI=1S/C21H23N5O2S/c1-5-26-15-10-8-7-9-14(15)25-19(26)13(4)24-18-16-12(3)17(21(27)28-6-2)29-20(16)23-11-22-18/h7-11,13H,5-6H2,1-4H3,(H,22,23,24)
InChIKeyHGLQMRYNIMNGOK-UHFFFAOYSA-N
XLogP4.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

N-[1-(1-ethylbenzimidazol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 133277326
5-bromo-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pyrimidin-4-amine
CID 139001898
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
ethyl 5-methyl-4-[1-(oxan-4-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133366233
4-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 120565069
ethyl 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24590018
ethyl 2-(1-ethylbenzimidazol-2-yl)-4-methylpentanoate
CID 79480772
[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 2536608
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905146
1-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119866200
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119866240

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 133277331) is ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NC(C)c3nc4ccccc4n3CC)c2c1C.
What is the InChIKey of ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HGLQMRYNIMNGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-5-26-15-10-8-7-9-14(15)25-19(26)13(4)24-18-16-12(3)17(21(27)28-6-2)29-20(16)23-11-22-18/h7-11,13H,5-6H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 409.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133277331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).