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

C20H22N4O5S3 — CID 23769061

IUPACethyl 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
SMILESCCOC(=O)c1sc2nc(SCC(=O)Nc3nccs3)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O5S3/c1-3-28-18(27)15-11(2)14-16(32-15)23-20(24(17(14)26)9-12-5-4-7-29-12)31-10-13(25)22-19-21-6-8-30-19/h6,8,12H,3-5,7,9-10H2,1-2H3,(H,21,22,25)
InChIKeyKKMFLKONOVNZFW-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.31
Rot. Bonds8

About 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

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 (PubChem CID 23769061) has the molecular formula C20H22N4O5S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID23769061
Molecular FormulaC20H22N4O5S3
Molecular Weight494.62 g/mol
Exact Mass494.08
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc2nc(SCC(=O)Nc3nccs3)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O5S3/c1-3-28-18(27)15-11(2)14-16(32-15)23-20(24(17(14)26)9-12-5-4-7-29-12)31-10-13(25)22-19-21-6-8-30-19/h6,8,12H,3-5,7,9-10H2,1-2H3,(H,21,22,25)
InChIKeyKKMFLKONOVNZFW-UHFFFAOYSA-N
XLogP3.31
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4608179
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5212759
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19725376
diethyl 3-methyl-5-[[2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19725323
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
N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783001
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 26093901
ethyl 2-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3173666
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2492009
N-(4-methylphenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc2nc(SCC(=O)Nc3nccs3)n(CC3CCCO3)c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is KKMFLKONOVNZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S3/c1-3-28-18(27)15-11(2)14-16(32-15)23-20(24(17(14)26)9-12-5-4-7-29-12)31-10-13(25)22-19-21-6-8-30-19/h6,8,12H,3-5,7,9-10H2,1-2H3,(H,21,22,25).
What are the key properties of 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?
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 has a molecular weight of 494.62 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23769061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).