ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C21H22ClN3O4S — CID 42885121

IUPACethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)n(CC(=O)NC(C)c3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C21H22ClN3O4S/c1-5-29-21(28)18-11(2)17-19(30-18)24-13(4)25(20(17)27)10-16(26)23-12(3)14-7-6-8-15(22)9-14/h6-9,12H,5,10H2,1-4H3,(H,23,26)
InChIKeySDTGUJQFVGFDAX-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.78
Rot. Bonds6

About ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42885121) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID42885121
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Nameethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)n(CC(=O)NC(C)c3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C21H22ClN3O4S/c1-5-29-21(28)18-11(2)17-19(30-18)24-13(4)25(20(17)27)10-16(26)23-12(3)14-7-6-8-15(22)9-14/h6-9,12H,5,10H2,1-4H3,(H,23,26)
InChIKeySDTGUJQFVGFDAX-UHFFFAOYSA-N
XLogP3.78
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-3-[(2-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 22330493
ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4640736
ethyl 3-[(3-chlorophenyl)methyl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195092
ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4195098
N-[1-(3-chlorophenyl)ethyl]-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18203142
ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606386
ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46658665
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156
ethyl 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7471705
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 115459468
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55392987
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 95185380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 42885121) is ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)n(CC(=O)NC(C)c3cccc(Cl)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SDTGUJQFVGFDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-5-29-21(28)18-11(2)17-19(30-18)24-13(4)25(20(17)27)10-16(26)23-12(3)14-7-6-8-15(22)9-14/h6-9,12H,5,10H2,1-4H3,(H,23,26).
What are the key properties of ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42885121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).