N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide

C13H10F3N3OS — CID 73335081

IUPACN-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide
SMILESCc1sc(NC(=O)c2ccc[nH]2)c(C#N)c1CC(F)(F)F
InChIInChI=1S/C13H10F3N3OS/c1-7-8(5-13(14,15)16)9(6-17)12(21-7)19-11(20)10-3-2-4-18-10/h2-4,18H,5H2,1H3,(H,19,20)
InChIKeyOFHKHNDZILTRKO-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.61
Rot. Bonds3

About N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide

N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 73335081) has the molecular formula C13H10F3N3OS and a molecular weight of 313.30 g/mol. Its IUPAC name is N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID73335081
Molecular FormulaC13H10F3N3OS
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC NameN-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide
SMILESCc1sc(NC(=O)c2ccc[nH]2)c(C#N)c1CC(F)(F)F
InChIInChI=1S/C13H10F3N3OS/c1-7-8(5-13(14,15)16)9(6-17)12(21-7)19-11(20)10-3-2-4-18-10/h2-4,18H,5H2,1H3,(H,19,20)
InChIKeyOFHKHNDZILTRKO-UHFFFAOYSA-N
XLogP3.61
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide (CID 73335081) is N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide is Cc1sc(NC(=O)c2ccc[nH]2)c(C#N)c1CC(F)(F)F.
What is the InChIKey of N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is OFHKHNDZILTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3OS/c1-7-8(5-13(14,15)16)9(6-17)12(21-7)19-11(20)10-3-2-4-18-10/h2-4,18H,5H2,1H3,(H,19,20).
What are the key properties of N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide?
N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 313.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-methyl-4-(2,2,2-trifluoroethyl)thiophen-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 73335081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).