2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C20H21N5O3S — CID 28874988

IUPAC2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2ncnc(NCCc3nc4ccccc4[nH]3)c2c1C
InChIInChI=1S/C20H21N5O3S/c1-12-16-18(21-8-7-15-24-13-5-3-4-6-14(13)25-15)22-11-23-19(16)29-17(12)20(26)28-10-9-27-2/h3-6,11H,7-10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyCQZYVHDKOYOYCZ-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.33
Rot. Bonds8

About 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28874988) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28874988
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2ncnc(NCCc3nc4ccccc4[nH]3)c2c1C
InChIInChI=1S/C20H21N5O3S/c1-12-16-18(21-8-7-15-24-13-5-3-4-6-14(13)25-15)22-11-23-19(16)29-17(12)20(26)28-10-9-27-2/h3-6,11H,7-10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyCQZYVHDKOYOYCZ-UHFFFAOYSA-N
XLogP3.33
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[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

Related Compounds

ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid
CID 28843486
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133392940
N-[(2R)-1-methoxypropan-2-yl]-5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42430333
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
[4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 42430023
4-[2-(1H-indol-3-yl)ethylamino]-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45194217
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849922

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 28874988) is 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2ncnc(NCCc3nc4ccccc4[nH]3)c2c1C.
What is the InChIKey of 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CQZYVHDKOYOYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-16-18(21-8-7-15-24-13-5-3-4-6-14(13)25-15)22-11-23-19(16)29-17(12)20(26)28-10-9-27-2/h3-6,11H,7-10H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 411.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28874988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).