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

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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).