N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide

C26H24F3N3O4S2 — CID 145315137

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2sc3nc(C)nc(OCc4ccc(C(F)(F)F)cc4)c3c2C)cc1
InChIInChI=1S/C26H24F3N3O4S2/c1-4-38(34,35)20-11-7-17(8-12-20)13-30-23(33)22-15(2)21-24(31-16(3)32-25(21)37-22)36-14-18-5-9-19(10-6-18)26(27,28)29/h5-12H,4,13-14H2,1-3H3,(H,30,33)
InChIKeyKERZEJLHRNJXOR-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.63
Rot. Bonds8

About N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 145315137) has the molecular formula C26H24F3N3O4S2 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID145315137
Molecular FormulaC26H24F3N3O4S2
Molecular Weight563.62 g/mol
Exact Mass563.12
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2sc3nc(C)nc(OCc4ccc(C(F)(F)F)cc4)c3c2C)cc1
InChIInChI=1S/C26H24F3N3O4S2/c1-4-38(34,35)20-11-7-17(8-12-20)13-30-23(33)22-15(2)21-24(31-16(3)32-25(21)37-22)36-14-18-5-9-19(10-6-18)26(27,28)29/h5-12H,4,13-14H2,1-3H3,(H,30,33)
InChIKeyKERZEJLHRNJXOR-UHFFFAOYSA-N
XLogP5.63
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide (CID 145315137) is N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2sc3nc(C)nc(OCc4ccc(C(F)(F)F)cc4)c3c2C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KERZEJLHRNJXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S2/c1-4-38(34,35)20-11-7-17(8-12-20)13-30-23(33)22-15(2)21-24(31-16(3)32-25(21)37-22)36-14-18-5-9-19(10-6-18)26(27,28)29/h5-12H,4,13-14H2,1-3H3,(H,30,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 145315137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).