N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide

C23H17ClF3N3O4S — CID 16718788

IUPACN-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCNC(=O)C(F)(F)F
InChIInChI=1S/C23H17ClF3N3O4S/c1-33-18-10-15(6-7-17(18)34-9-8-28-22(32)23(25,26)27)30-12-29-16-11-19(35-20(16)21(30)31)13-2-4-14(24)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,28,32)
InChIKeyYASGRNZDLVZZMP-UHFFFAOYSA-N
MW523.92 g/mol
LogP4.83
Rot. Bonds7

About N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide

N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 16718788) has the molecular formula C23H17ClF3N3O4S and a molecular weight of 523.92 g/mol. Its IUPAC name is N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide
PubChem CID16718788
Molecular FormulaC23H17ClF3N3O4S
Molecular Weight523.92 g/mol
Exact Mass523.06
IUPAC NameN-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCNC(=O)C(F)(F)F
InChIInChI=1S/C23H17ClF3N3O4S/c1-33-18-10-15(6-7-17(18)34-9-8-28-22(32)23(25,26)27)30-12-29-16-11-19(35-20(16)21(30)31)13-2-4-14(24)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,28,32)
InChIKeyYASGRNZDLVZZMP-UHFFFAOYSA-N
XLogP4.83
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.92
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide (CID 16718788) is N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is YASGRNZDLVZZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4S/c1-33-18-10-15(6-7-17(18)34-9-8-28-22(32)23(25,26)27)30-12-29-16-11-19(35-20(16)21(30)31)13-2-4-14(24)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,28,32).
What are the key properties of N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 523.92 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 16718788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).