ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate

C25H21ClN2O4S2 — CID 4640736

IUPACethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)c3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C25H21ClN2O4S2/c1-3-32-24(31)21-15(2)20-22(34-21)27-25(33-14-19(29)17-9-5-4-6-10-17)28(23(20)30)13-16-8-7-11-18(26)12-16/h4-12H,3,13-14H2,1-2H3
InChIKeyIZGTXUPKXJVLFF-UHFFFAOYSA-N
MW513.04 g/mol
LogP5.62
Rot. Bonds8

About ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4640736) has the molecular formula C25H21ClN2O4S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4640736
Molecular FormulaC25H21ClN2O4S2
Molecular Weight513.04 g/mol
Exact Mass512.06
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)c3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C25H21ClN2O4S2/c1-3-32-24(31)21-15(2)20-22(34-21)27-25(33-14-19(29)17-9-5-4-6-10-17)28(23(20)30)13-16-8-7-11-18(26)12-16/h4-12H,3,13-14H2,1-2H3
InChIKeyIZGTXUPKXJVLFF-UHFFFAOYSA-N
XLogP5.62
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[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 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
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156
ethyl 3-[(3-bromophenyl)methyl]-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4172834
ethyl 5-methyl-3-[(4-methylphenyl)methyl]-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4610857
ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3541258
ethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5105542
ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3640977
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4049778
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5212759

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (CID 4640736) is ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)c3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IZGTXUPKXJVLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S2/c1-3-32-24(31)21-15(2)20-22(34-21)27-25(33-14-19(29)17-9-5-4-6-10-17)28(23(20)30)13-16-8-7-11-18(26)12-16/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 513.04 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-2-phenacylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4640736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).