ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C23H26N2O4S2 — CID 4608179

IUPACethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3ccc(C)cc3)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C23H26N2O4S2/c1-4-28-22(27)19-15(3)18-20(31-19)24-23(30-13-16-9-7-14(2)8-10-16)25(21(18)26)12-17-6-5-11-29-17/h7-10,17H,4-6,11-13H2,1-3H3
InChIKeyYLZAWFBOTZUIIU-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.72
Rot. Bonds7

About ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4608179) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4608179
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Nameethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3ccc(C)cc3)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C23H26N2O4S2/c1-4-28-22(27)19-15(3)18-20(31-19)24-23(30-13-16-9-7-14(2)8-10-16)25(21(18)26)12-17-6-5-11-29-17/h7-10,17H,4-6,11-13H2,1-3H3
InChIKeyYLZAWFBOTZUIIU-UHFFFAOYSA-N
XLogP4.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5212759
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
ethyl 5-methyl-3-[(4-methylphenyl)methyl]-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4610857
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
methyl 5-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanylmethyl]furan-2-carboxylate
CID 2560959
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3640977
2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42585003
3-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25344240
ethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5105542
11-acetyl-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424153
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 4608179) is ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCc3ccc(C)cc3)n(CC3CCCO3)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YLZAWFBOTZUIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-4-28-22(27)19-15(3)18-20(31-19)24-23(30-13-16-9-7-14(2)8-10-16)25(21(18)26)12-17-6-5-11-29-17/h7-10,17H,4-6,11-13H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4608179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).