3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C18H14F3N5O2S — CID 92627517

IUPAC3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1cnc2sc(C(=O)Nc3ccc4nc(C(F)(F)F)[nH]c4c3)c(C)c2c1=O
InChIInChI=1S/C18H14F3N5O2S/c1-3-26-7-22-15-12(16(26)28)8(2)13(29-15)14(27)23-9-4-5-10-11(6-9)25-17(24-10)18(19,20)21/h4-7H,3H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyHBGKFFRKYLUNTJ-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.93
Rot. Bonds3

About 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide

3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 92627517) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID92627517
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1cnc2sc(C(=O)Nc3ccc4nc(C(F)(F)F)[nH]c4c3)c(C)c2c1=O
InChIInChI=1S/C18H14F3N5O2S/c1-3-26-7-22-15-12(16(26)28)8(2)13(29-15)14(27)23-9-4-5-10-11(6-9)25-17(24-10)18(19,20)21/h4-7H,3H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyHBGKFFRKYLUNTJ-UHFFFAOYSA-N
XLogP3.93
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 92627517) is 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide is CCn1cnc2sc(C(=O)Nc3ccc4nc(C(F)(F)F)[nH]c4c3)c(C)c2c1=O.
What is the InChIKey of 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HBGKFFRKYLUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-3-26-7-22-15-12(16(26)28)8(2)13(29-15)14(27)23-9-4-5-10-11(6-9)25-17(24-10)18(19,20)21/h4-7H,3H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-4-oxo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 92627517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).