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

C14H11F3N4O4S — CID 663096

IUPACN-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCn1c2c(c(=O)n(C)c1=O)C(NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C14H11F3N4O4S/c1-20-8-7(10(23)21(2)12(20)25)13(11(24)18-8,14(15,16)17)19-9(22)6-4-3-5-26-6/h3-5H,1-2H3,(H,18,24)(H,19,22)
InChIKeyFHRAYYDXTXCCMF-UHFFFAOYSA-N
MW388.33 g/mol
LogP0.29
Rot. Bonds2

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

N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 663096) has the molecular formula C14H11F3N4O4S and a molecular weight of 388.33 g/mol. Its IUPAC name is N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID663096
Molecular FormulaC14H11F3N4O4S
Molecular Weight388.33 g/mol
Exact Mass388.05
IUPAC NameN-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCn1c2c(c(=O)n(C)c1=O)C(NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C14H11F3N4O4S/c1-20-8-7(10(23)21(2)12(20)25)13(11(24)18-8,14(15,16)17)19-9(22)6-4-3-5-26-6/h3-5H,1-2H3,(H,18,24)(H,19,22)
InChIKeyFHRAYYDXTXCCMF-UHFFFAOYSA-N
XLogP0.29
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide (CID 663096) is N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide is Cn1c2c(c(=O)n(C)c1=O)C(NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2.
What is the InChIKey of N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is FHRAYYDXTXCCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O4S/c1-20-8-7(10(23)21(2)12(20)25)13(11(24)18-8,14(15,16)17)19-9(22)6-4-3-5-26-6/h3-5H,1-2H3,(H,18,24)(H,19,22).
What are the key properties of N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide?
N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 388.33 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 663096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).