methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate

C22H14ClF3N2O5S — CID 58022311

IUPACmethyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1scc2[nH]c(=O)n(-c3cc(OC(c4ccccc4)C(F)(F)F)ccc3Cl)c(=O)c12
InChIInChI=1S/C22H14ClF3N2O5S/c1-32-20(30)17-16-14(10-34-17)27-21(31)28(19(16)29)15-9-12(7-8-13(15)23)33-18(22(24,25)26)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,27,31)
InChIKeyITGLUKRYRDKCTI-UHFFFAOYSA-N
MW510.88 g/mol
LogP4.86
Rot. Bonds5

About methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate

methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate (PubChem CID 58022311) has the molecular formula C22H14ClF3N2O5S and a molecular weight of 510.88 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate
PubChem CID58022311
Molecular FormulaC22H14ClF3N2O5S
Molecular Weight510.88 g/mol
Exact Mass510.03
IUPAC Namemethyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1scc2[nH]c(=O)n(-c3cc(OC(c4ccccc4)C(F)(F)F)ccc3Cl)c(=O)c12
InChIInChI=1S/C22H14ClF3N2O5S/c1-32-20(30)17-16-14(10-34-17)27-21(31)28(19(16)29)15-9-12(7-8-13(15)23)33-18(22(24,25)26)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,27,31)
InChIKeyITGLUKRYRDKCTI-UHFFFAOYSA-N
XLogP4.86
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate (CID 58022311) is methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate is COC(=O)c1scc2[nH]c(=O)n(-c3cc(OC(c4ccccc4)C(F)(F)F)ccc3Cl)c(=O)c12.
What is the InChIKey of methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate?
The InChIKey is ITGLUKRYRDKCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O5S/c1-32-20(30)17-16-14(10-34-17)27-21(31)28(19(16)29)15-9-12(7-8-13(15)23)33-18(22(24,25)26)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,27,31).
What are the key properties of methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate?
methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate has a molecular weight of 510.88 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-(2,2,2-trifluoro-1-phenylethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 58022311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).