ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C13H16ClN3O3S — CID 82066698

IUPACethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cl)nc(NCCOC)c2c1C
InChIInChI=1S/C13H16ClN3O3S/c1-4-20-12(18)9-7(2)8-10(15-5-6-19-3)16-13(14)17-11(8)21-9/h4-6H2,1-3H3,(H,15,16,17)
InChIKeyGJOUXFVNRCMWES-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.89
Rot. Bonds6

About ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 82066698) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID82066698
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Nameethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cl)nc(NCCOC)c2c1C
InChIInChI=1S/C13H16ClN3O3S/c1-4-20-12(18)9-7(2)8-10(15-5-6-19-3)16-13(14)17-11(8)21-9/h4-6H2,1-3H3,(H,15,16,17)
InChIKeyGJOUXFVNRCMWES-UHFFFAOYSA-N
XLogP2.89
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82065587
ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82066692
propyl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 82066547
propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 82066346
ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 47069019
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6615492
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 4-[[2-(tert-butylamino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 17393383
ethyl 2,5-dimethyl-4-[2-(4-methylpyrazol-1-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133281784
ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55854986
2-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 82066585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 82066698) is ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cl)nc(NCCOC)c2c1C.
What is the InChIKey of ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GJOUXFVNRCMWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-4-20-12(18)9-7(2)8-10(15-5-6-19-3)16-13(14)17-11(8)21-9/h4-6H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 329.81 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 82066698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).