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

C24H20Cl2N2O3S2 — CID 4195098

IUPACethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3cccc(Cl)c3)n(Cc3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C24H20Cl2N2O3S2/c1-3-31-23(30)20-14(2)19-21(33-20)27-24(32-13-15-7-6-9-17(25)11-15)28(22(19)29)12-16-8-4-5-10-18(16)26/h4-11H,3,12-13H2,1-2H3
InChIKeyNJQZDWLWOMMOJB-UHFFFAOYSA-N
MW519.48 g/mol
LogP6.59
Rot. Bonds7

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

ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4195098) has the molecular formula C24H20Cl2N2O3S2 and a molecular weight of 519.48 g/mol. Its IUPAC name is ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4195098
Molecular FormulaC24H20Cl2N2O3S2
Molecular Weight519.48 g/mol
Exact Mass518.03
IUPAC Nameethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCc3cccc(Cl)c3)n(Cc3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C24H20Cl2N2O3S2/c1-3-31-23(30)20-14(2)19-21(33-20)27-24(32-13-15-7-6-9-17(25)11-15)28(22(19)29)12-16-8-4-5-10-18(16)26/h4-11H,3,12-13H2,1-2H3
InChIKeyNJQZDWLWOMMOJB-UHFFFAOYSA-N
XLogP6.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4195098) is ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCc3cccc(Cl)c3)n(Cc3ccccc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NJQZDWLWOMMOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3S2/c1-3-31-23(30)20-14(2)19-21(33-20)27-24(32-13-15-7-6-9-17(25)11-15)28(22(19)29)12-16-8-4-5-10-18(16)26/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4195098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).