N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide

C18H11F3N4O4S — CID 2962305

IUPACN-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1cccs1
InChIInChI=1S/C18H11F3N4O4S/c19-18(20,21)17(24-13(26)10-7-4-8-30-10)11-12(22-15(17)28)25(16(29)23-14(11)27)9-5-2-1-3-6-9/h1-8H,(H,22,28)(H,24,26)(H,23,27,29)
InChIKeyJMGUMSDHGHZOML-UHFFFAOYSA-N
MW436.37 g/mol
LogP1.73
Rot. Bonds3

About N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide

N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 2962305) has the molecular formula C18H11F3N4O4S and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID2962305
Molecular FormulaC18H11F3N4O4S
Molecular Weight436.37 g/mol
Exact Mass436.05
IUPAC NameN-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1cccs1
InChIInChI=1S/C18H11F3N4O4S/c19-18(20,21)17(24-13(26)10-7-4-8-30-10)11-12(22-15(17)28)25(16(29)23-14(11)27)9-5-2-1-3-6-9/h1-8H,(H,22,28)(H,24,26)(H,23,27,29)
InChIKeyJMGUMSDHGHZOML-UHFFFAOYSA-N
XLogP1.73
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide (CID 2962305) is N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide is O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1cccs1.
What is the InChIKey of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is JMGUMSDHGHZOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O4S/c19-18(20,21)17(24-13(26)10-7-4-8-30-10)11-12(22-15(17)28)25(16(29)23-14(11)27)9-5-2-1-3-6-9/h1-8H,(H,22,28)(H,24,26)(H,23,27,29).
What are the key properties of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 436.37 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2962305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).