ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C20H22N4O6S2 — CID 25047019

IUPACethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O6S2/c1-3-30-20(27)17-12(2)16-18(31-17)23-11-24(19(16)26)10-15(25)22-9-8-13-4-6-14(7-5-13)32(21,28)29/h4-7,11H,3,8-10H2,1-2H3,(H,22,25)(H2,21,28,29)
InChIKeyFFVXVTJYTYZBGS-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.95
Rot. Bonds8

About ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 25047019) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID25047019
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Nameethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O6S2/c1-3-30-20(27)17-12(2)16-18(31-17)23-11-24(19(16)26)10-15(25)22-9-8-13-4-6-14(7-5-13)32(21,28)29/h4-7,11H,3,8-10H2,1-2H3,(H,22,25)(H2,21,28,29)
InChIKeyFFVXVTJYTYZBGS-UHFFFAOYSA-N
XLogP0.95
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44644517
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8809490
ethyl 3-[2-(butylcarbamoylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8734585
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809479
ethyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078224
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18076346
propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 2076457
ethyl 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809441
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
ethyl 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7012162

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 25047019) is ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FFVXVTJYTYZBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-3-30-20(27)17-12(2)16-18(31-17)23-11-24(19(16)26)10-15(25)22-9-8-13-4-6-14(7-5-13)32(21,28)29/h4-7,11H,3,8-10H2,1-2H3,(H,22,25)(H2,21,28,29).
What are the key properties of ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 25047019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).