ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C25H25N3O5S3 — CID 5049043

IUPACethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(Cc3cccs3)c(=O)c2c1C
InChIInChI=1S/C25H25N3O5S3/c1-4-32-17-10-8-16(9-11-17)26-19(29)14-35-25-27-22-20(15(3)21(36-22)24(31)33-5-2)23(30)28(25)13-18-7-6-12-34-18/h6-12H,4-5,13-14H2,1-3H3,(H,26,29)
InChIKeyHJNJOQJJIXZVDH-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.18
Rot. Bonds10

About ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 5049043) has the molecular formula C25H25N3O5S3 and a molecular weight of 543.69 g/mol. Its IUPAC name is ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID5049043
Molecular FormulaC25H25N3O5S3
Molecular Weight543.69 g/mol
Exact Mass543.10
IUPAC Nameethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(Cc3cccs3)c(=O)c2c1C
InChIInChI=1S/C25H25N3O5S3/c1-4-32-17-10-8-16(9-11-17)26-19(29)14-35-25-27-22-20(15(3)21(36-22)24(31)33-5-2)23(30)28(25)13-18-7-6-12-34-18/h6-12H,4-5,13-14H2,1-3H3,(H,26,29)
InChIKeyHJNJOQJJIXZVDH-UHFFFAOYSA-N
XLogP5.18
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156
ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3640977
ethyl 5-methyl-4-oxo-3-(oxolan-2-ylmethyl)-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 23769061
N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128394
2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126118726
2-phenoxyethyl 3-[2-(4-ethoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862455
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 50799609
methyl 4-[[2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzoate
CID 53050757
ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925633
ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4049778
methyl 3-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 46254739
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 5049043) is ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(Cc3cccs3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HJNJOQJJIXZVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S3/c1-4-32-17-10-8-16(9-11-17)26-19(29)14-35-25-27-22-20(15(3)21(36-22)24(31)33-5-2)23(30)28(25)13-18-7-6-12-34-18/h6-12H,4-5,13-14H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 5049043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).